(3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol

C18H27ClO2 — CID 10041093

IUPAC(3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol
SMILESC[C@]12CC[C@@H]3C[C@H](CC(O)C#CCl)CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H27ClO2/c1-18-8-6-13-10-12(11-14(20)7-9-19)2-3-15(13)16(18)4-5-17(18)21/h12-17,20-21H,2-6,8,10-11H2,1H3/t12-,13-,14?,15-,16+,17+,18+/m1/s1
InChIKeyCDJMYXSGKNIBJP-OGCQQICBSA-N
MW310.87 g/mol
LogP3.54
Rot. Bonds2

About (3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol

(3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol (PubChem CID 10041093) has the molecular formula C18H27ClO2 and a molecular weight of 310.87 g/mol. Its IUPAC name is (3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol.

Molecular Properties

Compound Name(3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol
PubChem CID10041093
Molecular FormulaC18H27ClO2
Molecular Weight310.87 g/mol
Exact Mass310.17
IUPAC Name(3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol
SMILESC[C@]12CC[C@@H]3C[C@H](CC(O)C#CCl)CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H27ClO2/c1-18-8-6-13-10-12(11-14(20)7-9-19)2-3-15(13)16(18)4-5-17(18)21/h12-17,20-21H,2-6,8,10-11H2,1H3/t12-,13-,14?,15-,16+,17+,18+/m1/s1
InChIKeyCDJMYXSGKNIBJP-OGCQQICBSA-N
XLogP3.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol 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,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol?
The IUPAC name of (3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol (CID 10041093) is (3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol.
What is the SMILES notation for (3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol?
The canonical SMILES for (3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol is C[C@]12CC[C@@H]3C[C@H](CC(O)C#CCl)CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol?
The InChIKey is CDJMYXSGKNIBJP-OGCQQICBSA-N. The full InChI is InChI=1S/C18H27ClO2/c1-18-8-6-13-10-12(11-14(20)7-9-19)2-3-15(13)16(18)4-5-17(18)21/h12-17,20-21H,2-6,8,10-11H2,1H3/t12-,13-,14?,15-,16+,17+,18+/m1/s1.
What are the key properties of (3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol?
(3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol has a molecular weight of 310.87 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aR,7R,9aR,9bS)-7-(4-chloro-2-hydroxybut-3-ynyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-ol is sourced from PubChem (CID 10041093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).