6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one

C28H44O2 — CID 162908348

IUPAC6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one
SMILESCC(=O)C=CCC(C)C1CCC2(C)C3CCC4C(C)(O)CCCC45CC35CCC12C
InChIInChI=1S/C28H44O2/c1-19(8-6-9-20(2)29)21-12-15-25(4)22-10-11-23-26(5,30)13-7-14-27(23)18-28(22,27)17-16-24(21,25)3/h6,9,19,21-23,30H,7-8,10-18H2,1-5H3
InChIKeyPSBXVADAAHBKOP-UHFFFAOYSA-N
MW412.66 g/mol
LogP6.71
Rot. Bonds4

About 6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one

6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one (PubChem CID 162908348) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one.

Molecular Properties

Compound Name6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one
PubChem CID162908348
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one
SMILESCC(=O)C=CCC(C)C1CCC2(C)C3CCC4C(C)(O)CCCC45CC35CCC12C
InChIInChI=1S/C28H44O2/c1-19(8-6-9-20(2)29)21-12-15-25(4)22-10-11-23-26(5,30)13-7-14-27(23)18-28(22,27)17-16-24(21,25)3/h6,9,19,21-23,30H,7-8,10-18H2,1-5H3
InChIKeyPSBXVADAAHBKOP-UHFFFAOYSA-N
XLogP6.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
(3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 123557991
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
15-(5,6-dimethylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 91444391
(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
(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
(1S,3R,8R,11R,12S,15R,16R)-15-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 15767711
(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
(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
(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-(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

Frequently Asked Questions

What is the IUPAC name of 6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one?
The IUPAC name of 6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one (CID 162908348) is 6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one.
What is the SMILES notation for 6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one?
The canonical SMILES for 6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one is CC(=O)C=CCC(C)C1CCC2(C)C3CCC4C(C)(O)CCCC45CC35CCC12C.
What is the InChIKey of 6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one?
The InChIKey is PSBXVADAAHBKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-19(8-6-9-20(2)29)21-12-15-25(4)22-10-11-23-26(5,30)13-7-14-27(23)18-28(22,27)17-16-24(21,25)3/h6,9,19,21-23,30H,7-8,10-18H2,1-5H3.
What are the key properties of 6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one?
6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one has a molecular weight of 412.66 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one is sourced from PubChem (CID 162908348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).