(1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid

C15H22O3 — CID 156580394

IUPAC(1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid
SMILESC[C@@H]1CC[C@@H]2C=C(CO)[C@H]3C[C@](C)(C(=O)O)C[C@]132
InChIInChI=1S/C15H22O3/c1-9-3-4-11-5-10(7-16)12-6-14(2,13(17)18)8-15(9,11)12/h5,9,11-12,16H,3-4,6-8H2,1-2H3,(H,17,18)/t9-,11-,12-,14+,15-/m1/s1
InChIKeyVZTMBTUPWNGPQT-MXMAQPRASA-N
MW250.34 g/mol
LogP2.45
Rot. Bonds2

About (1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid

(1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid (PubChem CID 156580394) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid
PubChem CID156580394
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid
SMILESC[C@@H]1CC[C@@H]2C=C(CO)[C@H]3C[C@](C)(C(=O)O)C[C@]132
InChIInChI=1S/C15H22O3/c1-9-3-4-11-5-10(7-16)12-6-14(2,13(17)18)8-15(9,11)12/h5,9,11-12,16H,3-4,6-8H2,1-2H3,(H,17,18)/t9-,11-,12-,14+,15-/m1/s1
InChIKeyVZTMBTUPWNGPQT-MXMAQPRASA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid?
The IUPAC name of (1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid (CID 156580394) is (1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid.
What is the SMILES notation for (1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid?
The canonical SMILES for (1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid is C[C@@H]1CC[C@@H]2C=C(CO)[C@H]3C[C@](C)(C(=O)O)C[C@]132.
What is the InChIKey of (1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid?
The InChIKey is VZTMBTUPWNGPQT-MXMAQPRASA-N. The full InChI is InChI=1S/C15H22O3/c1-9-3-4-11-5-10(7-16)12-6-14(2,13(17)18)8-15(9,11)12/h5,9,11-12,16H,3-4,6-8H2,1-2H3,(H,17,18)/t9-,11-,12-,14+,15-/m1/s1.
What are the key properties of (1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid?
(1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,8R,11R)-6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid is sourced from PubChem (CID 156580394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).