8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol

C28H44O4 — CID 131752503

IUPAC8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol
SMILESCC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C45CC(O)CCC4(C)C3(CCC21C)OO5
InChIInChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+
InChIKeyXCRHWCBOUDKLGM-BQYQJAHWSA-N
MW444.66 g/mol
LogP5.59
Rot. Bonds4

About 8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol

8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol (PubChem CID 131752503) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is 8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol.

Molecular Properties

Compound Name8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol
PubChem CID131752503
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol
SMILESCC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C45CC(O)CCC4(C)C3(CCC21C)OO5
InChIInChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+
InChIKeyXCRHWCBOUDKLGM-BQYQJAHWSA-N
XLogP5.59
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol?
The IUPAC name of 8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol (CID 131752503) is 8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol.
What is the SMILES notation for 8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol?
The canonical SMILES for 8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol is CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C45CC(O)CCC4(C)C3(CCC21C)OO5.
What is the InChIKey of 8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol?
The InChIKey is XCRHWCBOUDKLGM-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+.
What are the key properties of 8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol?
8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol has a molecular weight of 444.66 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol is sourced from PubChem (CID 131752503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).