(3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one

C16H26O2 — CID 10824598

IUPAC(3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one
SMILESC[C@]12CC[C@@H]3C[C@@H](CCO)CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C16H26O2/c1-16-8-6-12-10-11(7-9-17)2-3-13(12)14(16)4-5-15(16)18/h11-14,17H,2-10H2,1H3/t11-,12-,13-,14+,16+/m1/s1
InChIKeyRUFDJXOUTGATSK-FAHYXWLWSA-N
MW250.38 g/mol
LogP3.18
Rot. Bonds2

About (3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one

(3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one (PubChem CID 10824598) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one.

Molecular Properties

Compound Name(3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one
PubChem CID10824598
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one
SMILESC[C@]12CC[C@@H]3C[C@@H](CCO)CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C16H26O2/c1-16-8-6-12-10-11(7-9-17)2-3-13(12)14(16)4-5-15(16)18/h11-14,17H,2-10H2,1H3/t11-,12-,13-,14+,16+/m1/s1
InChIKeyRUFDJXOUTGATSK-FAHYXWLWSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one?
The IUPAC name of (3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one (CID 10824598) is (3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one.
What is the SMILES notation for (3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one?
The canonical SMILES for (3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one is C[C@]12CC[C@@H]3C[C@@H](CCO)CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one?
The InChIKey is RUFDJXOUTGATSK-FAHYXWLWSA-N. The full InChI is InChI=1S/C16H26O2/c1-16-8-6-12-10-11(7-9-17)2-3-13(12)14(16)4-5-15(16)18/h11-14,17H,2-10H2,1H3/t11-,12-,13-,14+,16+/m1/s1.
What are the key properties of (3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one?
(3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one has a molecular weight of 250.38 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one is sourced from PubChem (CID 10824598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).