(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

C56H104N2O11 — CID 123332190

IUPAC(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
SMILESC/C=C\OC1OC(CC)C(O)C(OCCCCCCCCCC)C1NC(=O)CC(=O)CCCCCCCCCCC.C/C=C\O[C@H]1OC2COC(C)(C)OC2C(OCCCCCCCCCC)[C@H]1N
InChIInChI=1S/C34H63NO6.C22H41NO5/c1-5-9-11-13-15-17-18-20-22-24-28(36)27-30(37)35-31-33(39-26-23-21-19-16-14-12-10-6-2)32(38)29(8-4)41-34(31)40-25-7-3;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/h7,25,29,31-34,38H,5-6,8-24,26-27H2,1-4H3,(H,35,37);6,14,17-21H,5,7-13,15-16,23H2,1-4H3/b25-7-;14-6-/t;17?,18-,19?,20?,21+/m.1/s1
InChIKeyYMOCIQZBWUTJEC-JSUQBDGJSA-N
MW981.45 g/mol
LogP12.19
Rot. Bonds38

About (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

(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 (PubChem CID 123332190) has the molecular formula C56H104N2O11 and a molecular weight of 981.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123332190
Molecular FormulaC56H104N2O11
Molecular Weight981.45 g/mol
Exact Mass980.76
IUPAC Name(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
SMILESC/C=C\OC1OC(CC)C(O)C(OCCCCCCCCCC)C1NC(=O)CC(=O)CCCCCCCCCCC.C/C=C\O[C@H]1OC2COC(C)(C)OC2C(OCCCCCCCCCC)[C@H]1N
InChIInChI=1S/C34H63NO6.C22H41NO5/c1-5-9-11-13-15-17-18-20-22-24-28(36)27-30(37)35-31-33(39-26-23-21-19-16-14-12-10-6-2)32(38)29(8-4)41-34(31)40-25-7-3;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/h7,25,29,31-34,38H,5-6,8-24,26-27H2,1-4H3,(H,35,37);6,14,17-21H,5,7-13,15-16,23H2,1-4H3/b25-7-;14-6-/t;17?,18-,19?,20?,21+/m.1/s1
InChIKeyYMOCIQZBWUTJEC-JSUQBDGJSA-N
XLogP12.19
TPSA166.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.45
LogP ≤ 512.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2R,3S,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol
CID 59900204
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-[(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
(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
N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide
CID 71080226
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;(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,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
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-[(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
(3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine
CID 161287839

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\OC1OC(CC)C(O)C(OCCCCCCCCCC)C1NC(=O)CC(=O)CCCCCCCCCCC.C/C=C\O[C@H]1OC2COC(C)(C)OC2C(OCCCCCCCCCC)[C@H]1N.
What is the InChIKey of (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?
The InChIKey is YMOCIQZBWUTJEC-JSUQBDGJSA-N. The full InChI is InChI=1S/C34H63NO6.C22H41NO5/c1-5-9-11-13-15-17-18-20-22-24-28(36)27-30(37)35-31-33(39-26-23-21-19-16-14-12-10-6-2)32(38)29(8-4)41-34(31)40-25-7-3;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/h7,25,29,31-34,38H,5-6,8-24,26-27H2,1-4H3,(H,35,37);6,14,17-21H,5,7-13,15-16,23H2,1-4H3/b25-7-;14-6-/t;17?,18-,19?,20?,21+/m.1/s1.
What are the key properties of (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?
(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 has a molecular weight of 981.45 g/mol, XLogP of 12.19, 38 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123332190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).