15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

C29H48O4 — CID 85135698

IUPAC15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILESC=C(C)C(OO)C(O)CC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC45CC35CCC12C
InChIInChI=1S/C29H48O4/c1-17(2)25(33-32)23(31)15-18(3)20-9-11-27(6)24-8-7-21-19(4)22(30)10-12-28(21)16-29(24,28)14-13-26(20,27)5/h18-25,30-32H,1,7-16H2,2-6H3
InChIKeyBEXKXFSUDVVSFA-UHFFFAOYSA-N
MW460.70 g/mol
LogP6.22
Rot. Bonds6

About 15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (PubChem CID 85135698) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.

Molecular Properties

Compound Name15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID85135698
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILESC=C(C)C(OO)C(O)CC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC45CC35CCC12C
InChIInChI=1S/C29H48O4/c1-17(2)25(33-32)23(31)15-18(3)20-9-11-27(6)24-8-7-21-19(4)22(30)10-12-28(21)16-29(24,28)14-13-26(20,27)5/h18-25,30-32H,1,7-16H2,2-6H3
InChIKeyBEXKXFSUDVVSFA-UHFFFAOYSA-N
XLogP6.22
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol with MolForge

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Related Compounds

15-(5,6-dimethylhept-5-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 131751460
(1S,3R,6S,11S,16R)-7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 5320201
15-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 14524553
(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
[(1R,3R,6S,7S,8R,11R,12S,15R,16R)-7,12,16-trimethyl-15-[(2R,5R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162950670
(1S,3R,6R,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 163050073
[7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162859588
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162952519
[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162897624
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,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 91746588

Frequently Asked Questions

What is the IUPAC name of 15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The IUPAC name of 15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (CID 85135698) is 15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.
What is the SMILES notation for 15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The canonical SMILES for 15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is C=C(C)C(OO)C(O)CC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC45CC35CCC12C.
What is the InChIKey of 15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The InChIKey is BEXKXFSUDVVSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-17(2)25(33-32)23(31)15-18(3)20-9-11-27(6)24-8-7-21-19(4)22(30)10-12-28(21)16-29(24,28)14-13-26(20,27)5/h18-25,30-32H,1,7-16H2,2-6H3.
What are the key properties of 15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol has a molecular weight of 460.70 g/mol, XLogP of 6.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is sourced from PubChem (CID 85135698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).