(1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one

C17H17ClO3 — CID 132594318

IUPAC(1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one
SMILESCC1=CC(=O)[C@]2(O)[C@@H]3c4ccccc4O[C@@H]3[C@@H]1[C@@]2(C)CCl
InChIInChI=1S/C17H17ClO3/c1-9-7-12(19)17(20)14-10-5-3-4-6-11(10)21-15(14)13(9)16(17,2)8-18/h3-7,13-15,20H,8H2,1-2H3/t13-,14-,15-,16-,17+/m1/s1
InChIKeyLCIVAGCABXUBPM-HHARLNAUSA-N
MW304.77 g/mol
LogP2.67
Rot. Bonds1

About (1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one

(1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one (PubChem CID 132594318) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is (1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one.

Molecular Properties

Compound Name(1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one
PubChem CID132594318
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name(1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one
SMILESCC1=CC(=O)[C@]2(O)[C@@H]3c4ccccc4O[C@@H]3[C@@H]1[C@@]2(C)CCl
InChIInChI=1S/C17H17ClO3/c1-9-7-12(19)17(20)14-10-5-3-4-6-11(10)21-15(14)13(9)16(17,2)8-18/h3-7,13-15,20H,8H2,1-2H3/t13-,14-,15-,16-,17+/m1/s1
InChIKeyLCIVAGCABXUBPM-HHARLNAUSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one 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,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one?
The IUPAC name of (1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one (CID 132594318) is (1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one.
What is the SMILES notation for (1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one?
The canonical SMILES for (1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one is CC1=CC(=O)[C@]2(O)[C@@H]3c4ccccc4O[C@@H]3[C@@H]1[C@@]2(C)CCl.
What is the InChIKey of (1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one?
The InChIKey is LCIVAGCABXUBPM-HHARLNAUSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-9-7-12(19)17(20)14-10-5-3-4-6-11(10)21-15(14)13(9)16(17,2)8-18/h3-7,13-15,20H,8H2,1-2H3/t13-,14-,15-,16-,17+/m1/s1.
What are the key properties of (1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one?
(1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one has a molecular weight of 304.77 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R,11S,15R)-15-(chloromethyl)-1-hydroxy-12,15-dimethyl-9-oxatetracyclo[9.3.1.02,10.03,8]pentadeca-3,5,7,12-tetraen-14-one is sourced from PubChem (CID 132594318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).