(1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid

C15H22O4 — CID 154812558

IUPAC(1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid
SMILESCC1=C(C(=O)O)C[C@]2(C)CC[C@H]3[C@](O)(CO)CC[C@]132
InChIInChI=1S/C15H22O4/c1-9-10(12(17)18)7-13(2)4-3-11-14(19,8-16)5-6-15(9,11)13/h11,16,19H,3-8H2,1-2H3,(H,17,18)/t11-,13-,14+,15-/m0/s1
InChIKeyQEXBXSJDNHRVSH-MHEUCROKSA-N
MW266.34 g/mol
LogP1.71
Rot. Bonds2

About (1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid

(1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid (PubChem CID 154812558) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid
PubChem CID154812558
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid
SMILESCC1=C(C(=O)O)C[C@]2(C)CC[C@H]3[C@](O)(CO)CC[C@]132
InChIInChI=1S/C15H22O4/c1-9-10(12(17)18)7-13(2)4-3-11-14(19,8-16)5-6-15(9,11)13/h11,16,19H,3-8H2,1-2H3,(H,17,18)/t11-,13-,14+,15-/m0/s1
InChIKeyQEXBXSJDNHRVSH-MHEUCROKSA-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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
The IUPAC name of (1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid (CID 154812558) is (1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid.
What is the SMILES notation for (1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
The canonical SMILES for (1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid is CC1=C(C(=O)O)C[C@]2(C)CC[C@H]3[C@](O)(CO)CC[C@]132.
What is the InChIKey of (1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
The InChIKey is QEXBXSJDNHRVSH-MHEUCROKSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-10(12(17)18)7-13(2)4-3-11-14(19,8-16)5-6-15(9,11)13/h11,16,19H,3-8H2,1-2H3,(H,17,18)/t11-,13-,14+,15-/m0/s1.
What are the key properties of (1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
(1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-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 (1S,5S,8R,9S)-9-hydroxy-9-(hydroxymethyl)-2,5-dimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid is sourced from PubChem (CID 154812558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).