15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

C30H50O2 — CID 75148907

IUPAC15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILESCC(C)(O)C=CCCCC1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C
InChIInChI=1S/C30H50O2/c1-25(2,32)15-9-7-8-10-21-13-16-28(6)23-12-11-22-26(3,4)24(31)14-17-29(22)20-30(23,29)19-18-27(21,28)5/h9,15,21-24,31-32H,7-8,10-14,16-20H2,1-6H3
InChIKeyNLUYLGZZDKVAJG-UHFFFAOYSA-N
MW442.73 g/mol
LogP7.28
Rot. Bonds5

About 15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (PubChem CID 75148907) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.

Molecular Properties

Compound Name15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID75148907
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILESCC(C)(O)C=CCCCC1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C
InChIInChI=1S/C30H50O2/c1-25(2,32)15-9-7-8-10-21-13-16-28(6)23-12-11-22-26(3,4)24(31)14-17-29(22)20-30(23,29)19-18-27(21,28)5/h9,15,21-24,31-32H,7-8,10-14,16-20H2,1-6H3
InChIKeyNLUYLGZZDKVAJG-UHFFFAOYSA-N
XLogP7.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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
(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-(6-hydroperoxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162817213
(1R,3S,6S,8R,11S,12S,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162953298
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
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3S)-7-methyloct-1-en-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 148919400
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,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 101306728
(3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid
CID 70959581
(6R)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 162956741
(E)-6-[(1S,3R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 154790534

Frequently Asked Questions

What is the IUPAC name of 15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The IUPAC name of 15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (CID 75148907) is 15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.
What is the SMILES notation for 15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The canonical SMILES for 15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is CC(C)(O)C=CCCCC1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C.
What is the InChIKey of 15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The InChIKey is NLUYLGZZDKVAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2/c1-25(2,32)15-9-7-8-10-21-13-16-28(6)23-12-11-22-26(3,4)24(31)14-17-29(22)20-30(23,29)19-18-27(21,28)5/h9,15,21-24,31-32H,7-8,10-14,16-20H2,1-6H3.
What are the key properties of 15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol has a molecular weight of 442.73 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(6-hydroxy-6-methylhept-4-enyl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is sourced from PubChem (CID 75148907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).