14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol

C28H44O3 — CID 131752687

IUPAC14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol
SMILESCC(C)C(C)/C=C/C(C)C1CC(O)C2C1(C)CCC13OC21CC=C1CC(O)CCC13C
InChIInChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-16-23(30)24-25(22,5)13-14-28-26(6)11-10-21(29)15-20(26)9-12-27(24,28)31-28/h7-9,17-19,21-24,29-30H,10-16H2,1-6H3/b8-7+
InChIKeyHXIUWYSJPGHECU-BQYQJAHWSA-N
MW428.66 g/mol
LogP5.66
Rot. Bonds4

About 14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol

14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol (PubChem CID 131752687) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is 14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol.

Molecular Properties

Compound Name14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol
PubChem CID131752687
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol
SMILESCC(C)C(C)/C=C/C(C)C1CC(O)C2C1(C)CCC13OC21CC=C1CC(O)CCC13C
InChIInChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-16-23(30)24-25(22,5)13-14-28-26(6)11-10-21(29)15-20(26)9-12-27(24,28)31-28/h7-9,17-19,21-24,29-30H,10-16H2,1-6H3/b8-7+
InChIKeyHXIUWYSJPGHECU-BQYQJAHWSA-N
XLogP5.66
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol?
The IUPAC name of 14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol (CID 131752687) is 14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol.
What is the SMILES notation for 14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol?
The canonical SMILES for 14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol is CC(C)C(C)/C=C/C(C)C1CC(O)C2C1(C)CCC13OC21CC=C1CC(O)CCC13C.
What is the InChIKey of 14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol?
The InChIKey is HXIUWYSJPGHECU-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-16-23(30)24-25(22,5)13-14-28-26(6)11-10-21(29)15-20(26)9-12-27(24,28)31-28/h7-9,17-19,21-24,29-30H,10-16H2,1-6H3/b8-7+.
What are the key properties of 14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol?
14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol has a molecular weight of 428.66 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadec-7-ene-5,12-diol is sourced from PubChem (CID 131752687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).