[(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate

C22H36O3 — CID 163004805

IUPAC[(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate
SMILESC=C(C)[C@H](CC[C@@]1(C)CC/C(C)=C\CC[C@](C)(O)[C@H]2C[C@@H]21)OC(C)=O
InChIInChI=1S/C22H36O3/c1-15(2)20(25-17(4)23)10-13-21(5)12-9-16(3)8-7-11-22(6,24)19-14-18(19)21/h8,18-20,24H,1,7,9-14H2,2-6H3/b16-8-/t18-,19-,20-,21+,22-/m0/s1
InChIKeySUYQVSKRMISAPC-HZNFMGNKSA-N
MW348.53 g/mol
LogP5.19
Rot. Bonds5

About [(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate

[(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate (PubChem CID 163004805) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate
PubChem CID163004805
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate
SMILESC=C(C)[C@H](CC[C@@]1(C)CC/C(C)=C\CC[C@](C)(O)[C@H]2C[C@@H]21)OC(C)=O
InChIInChI=1S/C22H36O3/c1-15(2)20(25-17(4)23)10-13-21(5)12-9-16(3)8-7-11-22(6,24)19-14-18(19)21/h8,18-20,24H,1,7,9-14H2,2-6H3/b16-8-/t18-,19-,20-,21+,22-/m0/s1
InChIKeySUYQVSKRMISAPC-HZNFMGNKSA-N
XLogP5.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate?
The IUPAC name of [(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate (CID 163004805) is [(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate.
What is the SMILES notation for [(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate?
The canonical SMILES for [(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate is C=C(C)[C@H](CC[C@@]1(C)CC/C(C)=C\CC[C@](C)(O)[C@H]2C[C@@H]21)OC(C)=O.
What is the InChIKey of [(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate?
The InChIKey is SUYQVSKRMISAPC-HZNFMGNKSA-N. The full InChI is InChI=1S/C22H36O3/c1-15(2)20(25-17(4)23)10-13-21(5)12-9-16(3)8-7-11-22(6,24)19-14-18(19)21/h8,18-20,24H,1,7,9-14H2,2-6H3/b16-8-/t18-,19-,20-,21+,22-/m0/s1.
What are the key properties of [(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate?
[(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate is sourced from PubChem (CID 163004805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).