(1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid

C15H22O3 — CID 38359287

IUPAC(1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid
SMILESC=C1CC/C=C(\C(=O)O)C[C@H](O)[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C15H22O3/c1-9-5-4-6-10(14(17)18)7-12(16)13-11(9)8-15(13,2)3/h6,11-13,16H,1,4-5,7-8H2,2-3H3,(H,17,18)/b10-6-/t11-,12+,13+/m1/s1
InChIKeyLMJMJHGFJXZGDE-JUESFEPVSA-N
MW250.34 g/mol
LogP2.76
Rot. Bonds1

About (1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid

(1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid (PubChem CID 38359287) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid
PubChem CID38359287
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid
SMILESC=C1CC/C=C(\C(=O)O)C[C@H](O)[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C15H22O3/c1-9-5-4-6-10(14(17)18)7-12(16)13-11(9)8-15(13,2)3/h6,11-13,16H,1,4-5,7-8H2,2-3H3,(H,17,18)/b10-6-/t11-,12+,13+/m1/s1
InChIKeyLMJMJHGFJXZGDE-JUESFEPVSA-N
XLogP2.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid with MolForge

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Related Compounds

[(1S,5Z,9R,10R)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
CID 15601259
(1R,4Z,9S)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
CID 13970045
Lychnophoic acid
CID 5459294
8-Hydroxysclerosporin
CID 45380214
Buddledin B
CID 44593338
6alpha-Hydroxygermacra-1(10),4,11(13)-trien-12-oate
CID 90659153
Ochracene H
CID 95790322
Phomophyllin D
CID 139590000
Phomophyllin E
CID 139590001
Phomophyllin F
CID 139590002
Trichocadinin A
CID 147140349
Crocusatin B
CID 9989926

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid?
The IUPAC name of (1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid (CID 38359287) is (1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid.
What is the SMILES notation for (1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid?
The canonical SMILES for (1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid is C=C1CC/C=C(\C(=O)O)C[C@H](O)[C@@H]2[C@@H]1CC2(C)C.
What is the InChIKey of (1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid?
The InChIKey is LMJMJHGFJXZGDE-JUESFEPVSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-4-6-10(14(17)18)7-12(16)13-11(9)8-15(13,2)3/h6,11-13,16H,1,4-5,7-8H2,2-3H3,(H,17,18)/b10-6-/t11-,12+,13+/m1/s1.
What are the key properties of (1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid?
(1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid is sourced from PubChem (CID 38359287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).