hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol

C17H22O2 — CID 139797029

IUPAChexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol
SMILESOC1C(O)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C17H22O2/c18-16-10-5-11(17(16)19)15-9-4-8(14(10)15)12-6-1-2-7(3-6)13(9)12/h1-2,6-19H,3-5H2
InChIKeyGMWDSKUPQWMUMH-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.68
Rot. Bonds

About hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol

hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol (PubChem CID 139797029) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol.

Molecular Properties

Compound Namehexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol
PubChem CID139797029
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Namehexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol
SMILESOC1C(O)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C17H22O2/c18-16-10-5-11(17(16)19)15-9-4-8(14(10)15)12-6-1-2-7(3-6)13(9)12/h1-2,6-19H,3-5H2
InChIKeyGMWDSKUPQWMUMH-UHFFFAOYSA-N
XLogP1.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol?
The IUPAC name of hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol (CID 139797029) is hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol.
What is the SMILES notation for hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol?
The canonical SMILES for hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol is OC1C(O)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21.
What is the InChIKey of hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol?
The InChIKey is GMWDSKUPQWMUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c18-16-10-5-11(17(16)19)15-9-4-8(14(10)15)12-6-1-2-7(3-6)13(9)12/h1-2,6-19H,3-5H2.
What are the key properties of hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol?
hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol has a molecular weight of 258.36 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol is sourced from PubChem (CID 139797029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).