(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one

C23H30O3 — CID 58952681

IUPAC(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3C(C(C)C)C[C@@]21C
InChIInChI=1S/C23H30O3/c1-5-9-23(25)10-8-19-21-20(18(14(2)3)12-22(19,23)4)17-7-6-16(24)11-15(17)13-26-21/h11,14,18-19,21,25H,6-8,10,12-13H2,1-4H3/t18?,19-,21-,22-,23-/m0/s1
InChIKeyFVFIMNQGLMDVHO-ROPIDPSMSA-N
MW354.49 g/mol
LogP3.82
Rot. Bonds1

About (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one

(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one (PubChem CID 58952681) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one.

Molecular Properties

Compound Name(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
PubChem CID58952681
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3C(C(C)C)C[C@@]21C
InChIInChI=1S/C23H30O3/c1-5-9-23(25)10-8-19-21-20(18(14(2)3)12-22(19,23)4)17-7-6-16(24)11-15(17)13-26-21/h11,14,18-19,21,25H,6-8,10,12-13H2,1-4H3/t18?,19-,21-,22-,23-/m0/s1
InChIKeyFVFIMNQGLMDVHO-ROPIDPSMSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-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,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The IUPAC name of (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one (CID 58952681) is (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one.
What is the SMILES notation for (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The canonical SMILES for (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3C(C(C)C)C[C@@]21C.
What is the InChIKey of (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The InChIKey is FVFIMNQGLMDVHO-ROPIDPSMSA-N. The full InChI is InChI=1S/C23H30O3/c1-5-9-23(25)10-8-19-21-20(18(14(2)3)12-22(19,23)4)17-7-6-16(24)11-15(17)13-26-21/h11,14,18-19,21,25H,6-8,10,12-13H2,1-4H3/t18?,19-,21-,22-,23-/m0/s1.
What are the key properties of (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one has a molecular weight of 354.49 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one is sourced from PubChem (CID 58952681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).