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

C16H26O2 — CID 11845964

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

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

(3aS,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one (PubChem CID 11845964) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (3aS,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one.

Molecular Properties

Compound Name(3aS,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one
PubChem CID11845964
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(3aS,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one
SMILESC[C@]12C[C@H]3CC[C@H](CCO)C[C@@H]3C[C@@H]1CCC2=O
InChIInChI=1S/C16H26O2/c1-16-10-12-3-2-11(6-7-17)8-13(12)9-14(16)4-5-15(16)18/h11-14,17H,2-10H2,1H3/t11-,12-,13-,14+,16+/m1/s1
InChIKeyWOXQJCWSTBNGNZ-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,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one?
The IUPAC name of (3aS,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one (CID 11845964) is (3aS,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one.
What is the SMILES notation for (3aS,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one?
The canonical SMILES for (3aS,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one is C[C@]12C[C@H]3CC[C@H](CCO)C[C@@H]3C[C@@H]1CCC2=O.
What is the InChIKey of (3aS,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one?
The InChIKey is WOXQJCWSTBNGNZ-FAHYXWLWSA-N. The full InChI is InChI=1S/C16H26O2/c1-16-10-12-3-2-11(6-7-17)8-13(12)9-14(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,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one?
(3aS,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-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,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one is sourced from PubChem (CID 11845964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).