(2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

C30H49F2NO9 — CID 44595621

IUPAC(2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)/C=C/CCCCCCO)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C
InChIInChI=1S/C30H49F2NO9/c1-18-16-29(38-6,42-20(3)19(18)2)24(36)26(37)33-27-23-25(39-17-40-27)30(31,32)28(4,5)22(41-23)15-21(35)13-11-9-7-8-10-12-14-34/h11,13,19-25,27,34-36H,1,7-10,12,14-17H2,2-6H3,(H,33,37)/b13-11+/t19-,20-,21-,22-,23+,24-,25+,27+,29-/m1/s1
InChIKeyADIWFCMBBXXNJJ-OSEVHPAHSA-N
MW605.72 g/mol
LogP3.19
Rot. Bonds13

About (2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

(2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 44595621) has the molecular formula C30H49F2NO9 and a molecular weight of 605.72 g/mol. Its IUPAC name is (2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
PubChem CID44595621
Molecular FormulaC30H49F2NO9
Molecular Weight605.72 g/mol
Exact Mass605.34
IUPAC Name(2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)/C=C/CCCCCCO)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C
InChIInChI=1S/C30H49F2NO9/c1-18-16-29(38-6,42-20(3)19(18)2)24(36)26(37)33-27-23-25(39-17-40-27)30(31,32)28(4,5)22(41-23)15-21(35)13-11-9-7-8-10-12-14-34/h11,13,19-25,27,34-36H,1,7-10,12,14-17H2,2-6H3,(H,33,37)/b13-11+/t19-,20-,21-,22-,23+,24-,25+,27+,29-/m1/s1
InChIKeyADIWFCMBBXXNJJ-OSEVHPAHSA-N
XLogP3.19
TPSA135.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.72
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The IUPAC name of (2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (CID 44595621) is (2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.
What is the SMILES notation for (2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The canonical SMILES for (2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)/C=C/CCCCCCO)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C.
What is the InChIKey of (2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The InChIKey is ADIWFCMBBXXNJJ-OSEVHPAHSA-N. The full InChI is InChI=1S/C30H49F2NO9/c1-18-16-29(38-6,42-20(3)19(18)2)24(36)26(37)33-27-23-25(39-17-40-27)30(31,32)28(4,5)22(41-23)15-21(35)13-11-9-7-8-10-12-14-34/h11,13,19-25,27,34-36H,1,7-10,12,14-17H2,2-6H3,(H,33,37)/b13-11+/t19-,20-,21-,22-,23+,24-,25+,27+,29-/m1/s1.
What are the key properties of (2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
(2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide has a molecular weight of 605.72 g/mol, XLogP of 3.19, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 44595621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).