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

C44H79NO3 — CID 76686318

IUPAC5-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-7-ol
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2CC(O)CN(C)CC2O1
InChIInChI=1S/C44H79NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(47-42-38-41(46)39-45(3)40-43(42)48-44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-43,46H,4-11,16-17,22-40H2,1-3H3
InChIKeyDKFXQYWPCFVKMD-UHFFFAOYSA-N
MW670.12 g/mol
LogP12.57
Rot. Bonds30

About 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

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 (PubChem CID 76686318) has the molecular formula C44H79NO3 and a molecular weight of 670.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-7-ol
PubChem CID76686318
Molecular FormulaC44H79NO3
Molecular Weight670.12 g/mol
Exact Mass669.61
IUPAC Name5-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-7-ol
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2CC(O)CN(C)CC2O1
InChIInChI=1S/C44H79NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(47-42-38-41(46)39-45(3)40-43(42)48-44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-43,46H,4-11,16-17,22-40H2,1-3H3
InChIKeyDKFXQYWPCFVKMD-UHFFFAOYSA-N
XLogP12.57
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.12
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
(3aS,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069863
(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
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)-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
(3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 129287499
N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 123718462
(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
(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
N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 75152529

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2CC(O)CN(C)CC2O1.
What is the InChIKey of 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?
The InChIKey is DKFXQYWPCFVKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(47-42-38-41(46)39-45(3)40-43(42)48-44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-43,46H,4-11,16-17,22-40H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 670.12 g/mol, XLogP of 12.57, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76686318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).