8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one

C30H48O4 — CID 162915898

IUPAC8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one
SMILESCC(=CCCC(C)C1CCC2(C)C3CCC4C(C)(CO)OC(=O)CCC45CC35CCC12C)CO
InChIInChI=1S/C30H48O4/c1-20(17-31)7-6-8-21(2)22-11-13-27(4)23-9-10-24-28(5,19-32)34-25(33)12-14-29(24)18-30(23,29)16-15-26(22,27)3/h7,21-24,31-32H,6,8-19H2,1-5H3
InChIKeyMHCFHQXWIRLEMO-UHFFFAOYSA-N
MW472.71 g/mol
LogP6.05
Rot. Bonds6

About 8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one

8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one (PubChem CID 162915898) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one.

Molecular Properties

Compound Name8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one
PubChem CID162915898
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one
SMILESCC(=CCCC(C)C1CCC2(C)C3CCC4C(C)(CO)OC(=O)CCC45CC35CCC12C)CO
InChIInChI=1S/C30H48O4/c1-20(17-31)7-6-8-21(2)22-11-13-27(4)23-9-10-24-28(5,19-32)34-25(33)12-14-29(24)18-30(23,29)16-15-26(22,27)3/h7,21-24,31-32H,6,8-19H2,1-5H3
InChIKeyMHCFHQXWIRLEMO-UHFFFAOYSA-N
XLogP6.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one with MolForge

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Related Compounds

(1S,3R,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-one
CID 163000437
methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate
CID 162998984
(1S,3R,12S,15R,16R)-15-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 44511353
(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
(Z,6R)-6-[(1S,3R,6S,8S,11R,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 162956742
(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
(E)-6-(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 14034465
(E,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-enal
CID 162960996
(1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162955413
(1R,3S,8R,11S,12S,15R,16S)-15-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162891805
(1R,3S,8S,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-one
CID 162904133

Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one?
The IUPAC name of 8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one (CID 162915898) is 8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one.
What is the SMILES notation for 8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one?
The canonical SMILES for 8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one is CC(=CCCC(C)C1CCC2(C)C3CCC4C(C)(CO)OC(=O)CCC45CC35CCC12C)CO.
What is the InChIKey of 8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one?
The InChIKey is MHCFHQXWIRLEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O4/c1-20(17-31)7-6-8-21(2)22-11-13-27(4)23-9-10-24-28(5,19-32)34-25(33)12-14-29(24)18-30(23,29)16-15-26(22,27)3/h7,21-24,31-32H,6,8-19H2,1-5H3.
What are the key properties of 8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one?
8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one has a molecular weight of 472.71 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-16-(7-hydroxy-6-methylhept-5-en-2-yl)-8,13,17-trimethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one is sourced from PubChem (CID 162915898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).