[(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate

C22H32O4 — CID 165365826

IUPAC[(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H]2C[C@@H]3C4=C(C(C)C)CC[C@]4(C)CC[C@@]3(C)[C@]1(O)O2
InChIInChI=1S/C22H32O4/c1-13(2)17-6-7-20(4)8-9-21(5)18(19(17)20)11-16-10-15(12-25-14(3)23)22(21,24)26-16/h10,13,16,18,24H,6-9,11-12H2,1-5H3/t16-,18+,20+,21+,22+/m0/s1
InChIKeyGPAMPEGCBMZSIQ-QXPVWKFPSA-N
MW360.49 g/mol
LogP4.14
Rot. Bonds3

About [(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate

[(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate (PubChem CID 165365826) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate
PubChem CID165365826
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H]2C[C@@H]3C4=C(C(C)C)CC[C@]4(C)CC[C@@]3(C)[C@]1(O)O2
InChIInChI=1S/C22H32O4/c1-13(2)17-6-7-20(4)8-9-21(5)18(19(17)20)11-16-10-15(12-25-14(3)23)22(21,24)26-16/h10,13,16,18,24H,6-9,11-12H2,1-5H3/t16-,18+,20+,21+,22+/m0/s1
InChIKeyGPAMPEGCBMZSIQ-QXPVWKFPSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-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,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate?
The IUPAC name of [(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate (CID 165365826) is [(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate?
The canonical SMILES for [(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate is CC(=O)OCC1=C[C@H]2C[C@@H]3C4=C(C(C)C)CC[C@]4(C)CC[C@@]3(C)[C@]1(O)O2.
What is the InChIKey of [(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate?
The InChIKey is GPAMPEGCBMZSIQ-QXPVWKFPSA-N. The full InChI is InChI=1S/C22H32O4/c1-13(2)17-6-7-20(4)8-9-21(5)18(19(17)20)11-16-10-15(12-25-14(3)23)22(21,24)26-16/h10,13,16,18,24H,6-9,11-12H2,1-5H3/t16-,18+,20+,21+,22+/m0/s1.
What are the key properties of [(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate?
[(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate has a molecular weight of 360.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-14-yl]methyl acetate is sourced from PubChem (CID 165365826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).