(3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol

C47H85NO4 — CID 46219649

IUPAC(3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCCCC)O[C@@H]2[C@H](O)[C@@H](OC)CN(C)C[C@H]2O1
InChIInChI=1S/C47H85NO4/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(51-44-42-48(3)41-43(50-4)45(49)46(44)52-47)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h14,16-17,19-20,22-24,43-46,49H,5-13,15,18,21,25-42H2,1-4H3/b16-14-,19-17-,22-20-,24-23-/t43-,44+,45+,46-,47?/m0/s1
InChIKeyGQTOWJHYLXZOAB-GCJZUDMISA-N
MW728.20 g/mol
LogP12.98
Rot. Bonds33

About (3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol

(3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol (PubChem CID 46219649) has the molecular formula C47H85NO4 and a molecular weight of 728.20 g/mol. Its IUPAC name is (3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol.

Molecular Properties

Compound Name(3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol
PubChem CID46219649
Molecular FormulaC47H85NO4
Molecular Weight728.20 g/mol
Exact Mass727.65
IUPAC Name(3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCCCC)O[C@@H]2[C@H](O)[C@@H](OC)CN(C)C[C@H]2O1
InChIInChI=1S/C47H85NO4/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(51-44-42-48(3)41-43(50-4)45(49)46(44)52-47)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h14,16-17,19-20,22-24,43-46,49H,5-13,15,18,21,25-42H2,1-4H3/b16-14-,19-17-,22-20-,24-23-/t43-,44+,45+,46-,47?/m0/s1
InChIKeyGQTOWJHYLXZOAB-GCJZUDMISA-N
XLogP12.98
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.20
LogP ≤ 512.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol with MolForge

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Related Compounds

5-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-7-ol
CID 76686318
(3aR,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol
CID 134491178
6-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine
CID 75152464
(3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 123980382
(1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane
CID 58069751
1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine
CID 67475998
(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine
CID 143992041
(3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane]
CID 122435250
2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-one
CID 76686174
(3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane]
CID 58069640
2-[(9Z,12Z)-icosa-9,12-dienyl]-5-methyl-2-[(5Z,8Z,11Z)-octadeca-5,8,11-trienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069669
(3aS,5S,6R,7aS)-5,6-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 58069535

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol?
The IUPAC name of (3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol (CID 46219649) is (3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol.
What is the SMILES notation for (3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol?
The canonical SMILES for (3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCCCC)O[C@@H]2[C@H](O)[C@@H](OC)CN(C)C[C@H]2O1.
What is the InChIKey of (3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol?
The InChIKey is GQTOWJHYLXZOAB-GCJZUDMISA-N. The full InChI is InChI=1S/C47H85NO4/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(51-44-42-48(3)41-43(50-4)45(49)46(44)52-47)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h14,16-17,19-20,22-24,43-46,49H,5-13,15,18,21,25-42H2,1-4H3/b16-14-,19-17-,22-20-,24-23-/t43-,44+,45+,46-,47?/m0/s1.
What are the key properties of (3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol?
(3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol has a molecular weight of 728.20 g/mol, XLogP of 12.98, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol is sourced from PubChem (CID 46219649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).