(3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid

C15H22O4 — CID 163094900

IUPAC(3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid
SMILESCC1=C2C[C@@](C)(C(=O)O)C[C@H]2C[C@]2(CO)CC[C@]12O
InChIInChI=1S/C15H22O4/c1-9-11-7-13(2,12(17)18)5-10(11)6-14(8-16)3-4-15(9,14)19/h10,16,19H,3-8H2,1-2H3,(H,17,18)/t10-,13-,14-,15-/m0/s1
InChIKeyXAOHJINHOQXUTQ-HJPIBITLSA-N
MW266.34 g/mol
LogP1.71
Rot. Bonds2

About (3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid

(3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid (PubChem CID 163094900) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid
PubChem CID163094900
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid
SMILESCC1=C2C[C@@](C)(C(=O)O)C[C@H]2C[C@]2(CO)CC[C@]12O
InChIInChI=1S/C15H22O4/c1-9-11-7-13(2,12(17)18)5-10(11)6-14(8-16)3-4-15(9,14)19/h10,16,19H,3-8H2,1-2H3,(H,17,18)/t10-,13-,14-,15-/m0/s1
InChIKeyXAOHJINHOQXUTQ-HJPIBITLSA-N
XLogP1.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid?
The IUPAC name of (3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid (CID 163094900) is (3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid.
What is the SMILES notation for (3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid?
The canonical SMILES for (3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid is CC1=C2C[C@@](C)(C(=O)O)C[C@H]2C[C@]2(CO)CC[C@]12O.
What is the InChIKey of (3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid?
The InChIKey is XAOHJINHOQXUTQ-HJPIBITLSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-11-7-13(2,12(17)18)5-10(11)6-14(8-16)3-4-15(9,14)19/h10,16,19H,3-8H2,1-2H3,(H,17,18)/t10-,13-,14-,15-/m0/s1.
What are the key properties of (3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid?
(3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8R,10S)-3-hydroxy-6-(hydroxymethyl)-2,10-dimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylic acid is sourced from PubChem (CID 163094900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).