[(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate

C22H34O4 — CID 164622990

IUPAC[(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate
SMILESCC(=O)OC/C1=C\CC/C(C)=C/CC[C@](C)(O)[C@H]2C=C(C(C)C)[C@H](C1)O2
InChIInChI=1S/C22H34O4/c1-15(2)19-13-21-22(5,24)11-7-9-16(3)8-6-10-18(12-20(19)26-21)14-25-17(4)23/h9-10,13,15,20-21,24H,6-8,11-12,14H2,1-5H3/b16-9+,18-10-/t20-,21+,22-/m0/s1
InChIKeyKOPSTNGBGLVDSM-RUKLBKMESA-N
MW362.51 g/mol
LogP4.49
Rot. Bonds3

About [(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate

[(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate (PubChem CID 164622990) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate
PubChem CID164622990
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate
SMILESCC(=O)OC/C1=C\CC/C(C)=C/CC[C@](C)(O)[C@H]2C=C(C(C)C)[C@H](C1)O2
InChIInChI=1S/C22H34O4/c1-15(2)19-13-21-22(5,24)11-7-9-16(3)8-6-10-18(12-20(19)26-21)14-25-17(4)23/h9-10,13,15,20-21,24H,6-8,11-12,14H2,1-5H3/b16-9+,18-10-/t20-,21+,22-/m0/s1
InChIKeyKOPSTNGBGLVDSM-RUKLBKMESA-N
XLogP4.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl 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 [(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate?
The IUPAC name of [(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate (CID 164622990) is [(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate.
What is the SMILES notation for [(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate?
The canonical SMILES for [(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate is CC(=O)OC/C1=C\CC/C(C)=C/CC[C@](C)(O)[C@H]2C=C(C(C)C)[C@H](C1)O2.
What is the InChIKey of [(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate?
The InChIKey is KOPSTNGBGLVDSM-RUKLBKMESA-N. The full InChI is InChI=1S/C22H34O4/c1-15(2)19-13-21-22(5,24)11-7-9-16(3)8-6-10-18(12-20(19)26-21)14-25-17(4)23/h9-10,13,15,20-21,24H,6-8,11-12,14H2,1-5H3/b16-9+,18-10-/t20-,21+,22-/m0/s1.
What are the key properties of [(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate?
[(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate has a molecular weight of 362.51 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate is sourced from PubChem (CID 164622990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).