15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol

C30H50O3 — CID 163006647

IUPAC15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol
SMILESCC(CC=CC(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O)CC(O)C45CC35CCC12C
InChIInChI=1S/C30H50O3/c1-19(9-8-13-25(2,3)33)20-12-14-28(7)22-11-10-21-26(4,5)23(31)17-24(32)30(21)18-29(22,30)16-15-27(20,28)6/h8,13,19-24,31-33H,9-12,14-18H2,1-7H3
InChIKeyJRZVIXPQDXVQMN-UHFFFAOYSA-N
MW458.73 g/mol
LogP6.11
Rot. Bonds4

About 15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol

15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol (PubChem CID 163006647) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is 15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol.

Molecular Properties

Compound Name15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol
PubChem CID163006647
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol
SMILESCC(CC=CC(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O)CC(O)C45CC35CCC12C
InChIInChI=1S/C30H50O3/c1-19(9-8-13-25(2,3)33)20-12-14-28(7)22-11-10-21-26(4,5)23(31)17-24(32)30(21)18-29(22,30)16-15-27(20,28)6/h8,13,19-24,31-33H,9-12,14-18H2,1-7H3
InChIKeyJRZVIXPQDXVQMN-UHFFFAOYSA-N
XLogP6.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol with MolForge

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Related Compounds

(1S,3R,12S,16R)-15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 146156521
(3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 171319640
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 73024218
(1S,3R,6S,8R,11R,12S,15R,16R)-15-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 15767716
15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6,10-triol
CID 162992108
7,7,12,16-tetramethyl-15-(6-methylhepta-4,6-dien-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 85226353
(1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol
CID 67893726
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] dodecanoate
CID 44566686
10-acetyloxy-6-hydroxy-15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 75604772
(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 51041527
6-[(1S,3R,8R,11S,12S,15S,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol
CID 129316803
6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhept-3-ene-2,5-diol
CID 72967605

Frequently Asked Questions

What is the IUPAC name of 15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol?
The IUPAC name of 15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol (CID 163006647) is 15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol.
What is the SMILES notation for 15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol?
The canonical SMILES for 15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol is CC(CC=CC(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O)CC(O)C45CC35CCC12C.
What is the InChIKey of 15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol?
The InChIKey is JRZVIXPQDXVQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O3/c1-19(9-8-13-25(2,3)33)20-12-14-28(7)22-11-10-21-26(4,5)23(31)17-24(32)30(21)18-29(22,30)16-15-27(20,28)6/h8,13,19-24,31-33H,9-12,14-18H2,1-7H3.
What are the key properties of 15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol?
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol has a molecular weight of 458.73 g/mol, XLogP of 6.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol is sourced from PubChem (CID 163006647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).