12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid

C18H18O3 — CID 5237651

IUPAC12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid
SMILESO=C(O)c1cc2ccc1CCc1ccc(cc1CO)CC2
InChIInChI=1S/C18H18O3/c19-11-16-9-12-1-2-13-4-6-15(17(10-13)18(20)21)8-7-14(16)5-3-12/h3-6,9-10,19H,1-2,7-8,11H2,(H,20,21)
InChIKeyOQGCOFCDPLZJDO-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.76
Rot. Bonds2

About 12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid

12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid (PubChem CID 5237651) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid
PubChem CID5237651
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid
SMILESO=C(O)c1cc2ccc1CCc1ccc(cc1CO)CC2
InChIInChI=1S/C18H18O3/c19-11-16-9-12-1-2-13-4-6-15(17(10-13)18(20)21)8-7-14(16)5-3-12/h3-6,9-10,19H,1-2,7-8,11H2,(H,20,21)
InChIKeyOQGCOFCDPLZJDO-UHFFFAOYSA-N
XLogP2.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid?
The IUPAC name of 12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid (CID 5237651) is 12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid.
What is the SMILES notation for 12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid?
The canonical SMILES for 12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid is O=C(O)c1cc2ccc1CCc1ccc(cc1CO)CC2.
What is the InChIKey of 12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid?
The InChIKey is OQGCOFCDPLZJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c19-11-16-9-12-1-2-13-4-6-15(17(10-13)18(20)21)8-7-14(16)5-3-12/h3-6,9-10,19H,1-2,7-8,11H2,(H,20,21).
What are the key properties of 12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid?
12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(hydroxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid is sourced from PubChem (CID 5237651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).