(3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one

C14H16O — CID 10679542

IUPAC(3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one
SMILESC[C@@H]1c2ccccc2C(=O)[C@@H]2CCC[C@@H]12
InChIInChI=1S/C14H16O/c1-9-10-5-2-3-6-12(10)14(15)13-8-4-7-11(9)13/h2-3,5-6,9,11,13H,4,7-8H2,1H3/t9-,11+,13-/m1/s1
InChIKeyJKVUJXMDWPHXQS-SUZMYJTESA-N
MW200.28 g/mol
LogP3.40
Rot. Bonds

About (3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one

(3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one (PubChem CID 10679542) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one.

Molecular Properties

Compound Name(3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one
PubChem CID10679542
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one
SMILESC[C@@H]1c2ccccc2C(=O)[C@@H]2CCC[C@@H]12
InChIInChI=1S/C14H16O/c1-9-10-5-2-3-6-12(10)14(15)13-8-4-7-11(9)13/h2-3,5-6,9,11,13H,4,7-8H2,1H3/t9-,11+,13-/m1/s1
InChIKeyJKVUJXMDWPHXQS-SUZMYJTESA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one with MolForge

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Related Compounds

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3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione
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CID 135036034
3-chloro-2-methyl-2,3-dihydroinden-1-one
CID 14291532
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3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
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CID 100969181
CID 100969181

Frequently Asked Questions

What is the IUPAC name of (3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one?
The IUPAC name of (3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one (CID 10679542) is (3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one.
What is the SMILES notation for (3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one?
The canonical SMILES for (3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one is C[C@@H]1c2ccccc2C(=O)[C@@H]2CCC[C@@H]12.
What is the InChIKey of (3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one?
The InChIKey is JKVUJXMDWPHXQS-SUZMYJTESA-N. The full InChI is InChI=1S/C14H16O/c1-9-10-5-2-3-6-12(10)14(15)13-8-4-7-11(9)13/h2-3,5-6,9,11,13H,4,7-8H2,1H3/t9-,11+,13-/m1/s1.
What are the key properties of (3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one?
(3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one has a molecular weight of 200.28 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one is sourced from PubChem (CID 10679542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).