(1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one

C18H26Cl2O4 — CID 11474365

IUPAC(1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one
SMILESC=CC[C@@]1(O)C(=O)[C@]2(Cl)[C@@H]3CCCCCC[C@@H]3[C@@]1(Cl)C2(OC)OC
InChIInChI=1S/C18H26Cl2O4/c1-4-11-15(22)14(21)16(19)12-9-7-5-6-8-10-13(12)17(15,20)18(16,23-2)24-3/h4,12-13,22H,1,5-11H2,2-3H3/t12-,13+,15-,16-,17+/m1/s1
InChIKeyPRRYUGAROFDGON-IEHFGQBSSA-N
MW377.31 g/mol
LogP3.42
Rot. Bonds4

About (1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one

(1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one (PubChem CID 11474365) has the molecular formula C18H26Cl2O4 and a molecular weight of 377.31 g/mol. Its IUPAC name is (1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one.

Molecular Properties

Compound Name(1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one
PubChem CID11474365
Molecular FormulaC18H26Cl2O4
Molecular Weight377.31 g/mol
Exact Mass376.12
IUPAC Name(1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one
SMILESC=CC[C@@]1(O)C(=O)[C@]2(Cl)[C@@H]3CCCCCC[C@@H]3[C@@]1(Cl)C2(OC)OC
InChIInChI=1S/C18H26Cl2O4/c1-4-11-15(22)14(21)16(19)12-9-7-5-6-8-10-13(12)17(15,20)18(16,23-2)24-3/h4,12-13,22H,1,5-11H2,2-3H3/t12-,13+,15-,16-,17+/m1/s1
InChIKeyPRRYUGAROFDGON-IEHFGQBSSA-N
XLogP3.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-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,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one?
The IUPAC name of (1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one (CID 11474365) is (1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one.
What is the SMILES notation for (1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one?
The canonical SMILES for (1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one is C=CC[C@@]1(O)C(=O)[C@]2(Cl)[C@@H]3CCCCCC[C@@H]3[C@@]1(Cl)C2(OC)OC.
What is the InChIKey of (1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one?
The InChIKey is PRRYUGAROFDGON-IEHFGQBSSA-N. The full InChI is InChI=1S/C18H26Cl2O4/c1-4-11-15(22)14(21)16(19)12-9-7-5-6-8-10-13(12)17(15,20)18(16,23-2)24-3/h4,12-13,22H,1,5-11H2,2-3H3/t12-,13+,15-,16-,17+/m1/s1.
What are the key properties of (1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one?
(1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one has a molecular weight of 377.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one is sourced from PubChem (CID 11474365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).