(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide

C82H149N3O18 — CID 123415617

IUPAC(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide
SMILESC/C=C\O[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCC)[C@H]1N.C/C=C\O[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCC)[C@H]1NC(=O)CC(=O)CCCCCCCCCCC.C=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCC)[C@H]1NC(C)=O
InChIInChI=1S/C36H65NO7.C24H43NO6.C22H41NO5/c1-6-9-11-13-15-17-18-20-22-24-29(38)27-31(39)37-32-34(40-26-23-21-19-16-14-12-10-7-2)33-30(28-42-36(4,5)44-33)43-35(32)41-25-8-3;1-6-8-9-10-11-12-13-14-16-27-22-20(25-18(3)26)23(28-15-7-2)30-19-17-29-24(4,5)31-21(19)22;1-5-7-8-9-10-11-12-13-15-24-20-18(23)21(25-14-6-2)27-17-16-26-22(3,4)28-19(17)20/h8,25,30,32-35H,6-7,9-24,26-28H2,1-5H3,(H,37,39);7,19-23H,2,6,8-17H2,1,3-5H3,(H,25,26);6,14,17-21H,5,7-13,15-16,23H2,1-4H3/b25-8-;;14-6-/t30-,32-,33-,34-,35+;19-,20-,21-,22-,23+;17-,18-,19-,20-,21+/m111/s1
InChIKeyDBKIFDOMVIOTTD-RDVVVJRDSA-N
MW1465.10 g/mol
LogP16.67
Rot. Bonds51

About (4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide

(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide (PubChem CID 123415617) has the molecular formula C82H149N3O18 and a molecular weight of 1465.10 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide
PubChem CID123415617
Molecular FormulaC82H149N3O18
Molecular Weight1465.10 g/mol
Exact Mass1464.08
IUPAC Name(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide
SMILESC/C=C\O[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCC)[C@H]1N.C/C=C\O[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCC)[C@H]1NC(=O)CC(=O)CCCCCCCCCCC.C=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCC)[C@H]1NC(C)=O
InChIInChI=1S/C36H65NO7.C24H43NO6.C22H41NO5/c1-6-9-11-13-15-17-18-20-22-24-29(38)27-31(39)37-32-34(40-26-23-21-19-16-14-12-10-7-2)33-30(28-42-36(4,5)44-33)43-35(32)41-25-8-3;1-6-8-9-10-11-12-13-14-16-27-22-20(25-18(3)26)23(28-15-7-2)30-19-17-29-24(4,5)31-21(19)22;1-5-7-8-9-10-11-12-13-15-24-20-18(23)21(25-14-6-2)27-17-16-26-22(3,4)28-19(17)20/h8,25,30,32-35H,6-7,9-24,26-28H2,1-5H3,(H,37,39);7,19-23H,2,6,8-17H2,1,3-5H3,(H,25,26);6,14,17-21H,5,7-13,15-16,23H2,1-4H3/b25-8-;;14-6-/t30-,32-,33-,34-,35+;19-,20-,21-,22-,23+;17-,18-,19-,20-,21+/m111/s1
InChIKeyDBKIFDOMVIOTTD-RDVVVJRDSA-N
XLogP16.67
TPSA239.74 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds51
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.10
LogP ≤ 516.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide with MolForge

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Related Compounds

(6S,7R)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[4-decoxy-6-ethyl-5-hydroxy-2-[(Z)-prop-1-enoxy]oxan-3-yl]-3-oxotetradecanamide
CID 123332190
N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
CID 59080405
sodium;N-[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-8-nonoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide;N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide;decyl methanesulfonate;hydride
CID 158790086
N-[(4aR,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-octoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 129428846
N-(8-hydroxy-2,2-dimethyl-6-octoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 3457537
N-[(6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide;undecane
CID 91305899
[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15114798
potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate
CID 159774101
potassium;(2R,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[(2S,3R,4R,6R)-4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate
CID 159774102
potassium;(2R,3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[(2S,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;methane;2-methylpropan-2-olate
CID 157173859
2,2,2-trifluoro-N-(8-hydroxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 5076810
(4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 68951335

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide?
The IUPAC name of (4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide (CID 123415617) is (4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide.
What is the SMILES notation for (4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide?
The canonical SMILES for (4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide is C/C=C\O[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCC)[C@H]1N.C/C=C\O[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCC)[C@H]1NC(=O)CC(=O)CCCCCCCCCCC.C=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCC)[C@H]1NC(C)=O.
What is the InChIKey of (4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide?
The InChIKey is DBKIFDOMVIOTTD-RDVVVJRDSA-N. The full InChI is InChI=1S/C36H65NO7.C24H43NO6.C22H41NO5/c1-6-9-11-13-15-17-18-20-22-24-29(38)27-31(39)37-32-34(40-26-23-21-19-16-14-12-10-7-2)33-30(28-42-36(4,5)44-33)43-35(32)41-25-8-3;1-6-8-9-10-11-12-13-14-16-27-22-20(25-18(3)26)23(28-15-7-2)30-19-17-29-24(4,5)31-21(19)22;1-5-7-8-9-10-11-12-13-15-24-20-18(23)21(25-14-6-2)27-17-16-26-22(3,4)28-19(17)20/h8,25,30,32-35H,6-7,9-24,26-28H2,1-5H3,(H,37,39);7,19-23H,2,6,8-17H2,1,3-5H3,(H,25,26);6,14,17-21H,5,7-13,15-16,23H2,1-4H3/b25-8-;;14-6-/t30-,32-,33-,34-,35+;19-,20-,21-,22-,23+;17-,18-,19-,20-,21+/m111/s1.
What are the key properties of (4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide?
(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide has a molecular weight of 1465.10 g/mol, XLogP of 16.67, 51 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide;N-[(4aR,6S,7R,8R,8aS)-8-decoxy-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-oxotetradecanamide is sourced from PubChem (CID 123415617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).