(3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one

C16H24O — CID 10263367

IUPAC(3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one
SMILESCC(C)[C@H]1CC[C@H]2[C@H]3C=CCC[C@H]3CC(=O)[C@H]21
InChIInChI=1S/C16H24O/c1-10(2)12-7-8-14-13-6-4-3-5-11(13)9-15(17)16(12)14/h4,6,10-14,16H,3,5,7-9H2,1-2H3/t11-,12+,13-,14-,16-/m0/s1
InChIKeyGYGGPDHAQHEZDB-RGHULWKBSA-N
MW232.37 g/mol
LogP3.84
Rot. Bonds1

About (3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one

(3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one (PubChem CID 10263367) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one.

Molecular Properties

Compound Name(3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one
PubChem CID10263367
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one
SMILESCC(C)[C@H]1CC[C@H]2[C@H]3C=CCC[C@H]3CC(=O)[C@H]21
InChIInChI=1S/C16H24O/c1-10(2)12-7-8-14-13-6-4-3-5-11(13)9-15(17)16(12)14/h4,6,10-14,16H,3,5,7-9H2,1-2H3/t11-,12+,13-,14-,16-/m0/s1
InChIKeyGYGGPDHAQHEZDB-RGHULWKBSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one?
The IUPAC name of (3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one (CID 10263367) is (3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one.
What is the SMILES notation for (3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one?
The canonical SMILES for (3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one is CC(C)[C@H]1CC[C@H]2[C@H]3C=CCC[C@H]3CC(=O)[C@H]21.
What is the InChIKey of (3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one?
The InChIKey is GYGGPDHAQHEZDB-RGHULWKBSA-N. The full InChI is InChI=1S/C16H24O/c1-10(2)12-7-8-14-13-6-4-3-5-11(13)9-15(17)16(12)14/h4,6,10-14,16H,3,5,7-9H2,1-2H3/t11-,12+,13-,14-,16-/m0/s1.
What are the key properties of (3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one?
(3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one has a molecular weight of 232.37 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aS,9aR,9bS)-3-propan-2-yl-1,2,3,3a,5,5a,6,7,9a,9b-decahydrocyclopenta[a]naphthalen-4-one is sourced from PubChem (CID 10263367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).