11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one

C20H30O3 — CID 162814836

IUPAC11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
SMILESCC1C=CC(=O)C2(C)CCC3C4C(C)(CO)CCC4(CO)CC132
InChIInChI=1S/C20H30O3/c1-13-4-5-15(23)18(3)7-6-14-16-17(2,11-21)8-9-19(16,12-22)10-20(13,14)18/h4-5,13-14,16,21-22H,6-12H2,1-3H3
InChIKeyQCCMWEYJBJLQPQ-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.96
Rot. Bonds2

About 11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one

11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one (PubChem CID 162814836) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one.

Molecular Properties

Compound Name11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
PubChem CID162814836
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
SMILESCC1C=CC(=O)C2(C)CCC3C4C(C)(CO)CCC4(CO)CC132
InChIInChI=1S/C20H30O3/c1-13-4-5-15(23)18(3)7-6-14-16-17(2,11-21)8-9-19(16,12-22)10-20(13,14)18/h4-5,13-14,16,21-22H,6-12H2,1-3H3
InChIKeyQCCMWEYJBJLQPQ-UHFFFAOYSA-N
XLogP2.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
The IUPAC name of 11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one (CID 162814836) is 11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one.
What is the SMILES notation for 11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
The canonical SMILES for 11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one is CC1C=CC(=O)C2(C)CCC3C4C(C)(CO)CCC4(CO)CC132.
What is the InChIKey of 11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
The InChIKey is QCCMWEYJBJLQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-13-4-5-15(23)18(3)7-6-14-16-17(2,11-21)8-9-19(16,12-22)10-20(13,14)18/h4-5,13-14,16,21-22H,6-12H2,1-3H3.
What are the key properties of 11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one has a molecular weight of 318.46 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one is sourced from PubChem (CID 162814836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).