5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one

C16H12O2 — CID 59018474

IUPAC5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
SMILESO=c1c2ccccc2ccc2ccc(CO)cc12
InChIInChI=1S/C16H12O2/c17-10-11-5-6-13-8-7-12-3-1-2-4-14(12)16(18)15(13)9-11/h1-9,17H,10H2
InChIKeyPSOOSBKZCAVLRE-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.85
Rot. Bonds1

About 5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one

5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one (PubChem CID 59018474) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
PubChem CID59018474
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
SMILESO=c1c2ccccc2ccc2ccc(CO)cc12
InChIInChI=1S/C16H12O2/c17-10-11-5-6-13-8-7-12-3-1-2-4-14(12)16(18)15(13)9-11/h1-9,17H,10H2
InChIKeyPSOOSBKZCAVLRE-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The IUPAC name of 5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one (CID 59018474) is 5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one.
What is the SMILES notation for 5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The canonical SMILES for 5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one is O=c1c2ccccc2ccc2ccc(CO)cc12.
What is the InChIKey of 5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The InChIKey is PSOOSBKZCAVLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c17-10-11-5-6-13-8-7-12-3-1-2-4-14(12)16(18)15(13)9-11/h1-9,17H,10H2.
What are the key properties of 5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one has a molecular weight of 236.27 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one is sourced from PubChem (CID 59018474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).