methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate

C15H18O3 — CID 134977675

IUPACmethyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1CC=C1CCCCC12
InChIInChI=1S/C15H18O3/c1-18-14(17)15-9-8-13(16)12(15)7-6-10-4-2-3-5-11(10)15/h6,8-9,11-12H,2-5,7H2,1H3/t11?,12-,15+/m1/s1
InChIKeyHJSISGCMCYKKTR-ZCADOIRISA-N
MW246.31 g/mol
LogP2.42
Rot. Bonds1

About methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate

methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate (PubChem CID 134977675) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate
PubChem CID134977675
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1CC=C1CCCCC12
InChIInChI=1S/C15H18O3/c1-18-14(17)15-9-8-13(16)12(15)7-6-10-4-2-3-5-11(10)15/h6,8-9,11-12H,2-5,7H2,1H3/t11?,12-,15+/m1/s1
InChIKeyHJSISGCMCYKKTR-ZCADOIRISA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate with MolForge

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Related Compounds

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[(4aS,9R,9aS)-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluoren-9-yl]methyl acetate
CID 72188116
Labd-7-en-15-oic acid, 6-oxo-, methyl ester
CID 630546
(3S,3aS,5aS,9aR,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
CID 11064695
(3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione
CID 162848926
methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 60168016
ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate
CID 127025136
ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate
CID 127025138
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
3,5a,9-trimethyl-3a,4,5,9-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 12314821
(1S,4R,12R)-1,3,3,12-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,8-dien-7-one
CID 13878359

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate?
The IUPAC name of methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate (CID 134977675) is methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate.
What is the SMILES notation for methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate?
The canonical SMILES for methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate is COC(=O)[C@]12C=CC(=O)[C@H]1CC=C1CCCCC12.
What is the InChIKey of methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate?
The InChIKey is HJSISGCMCYKKTR-ZCADOIRISA-N. The full InChI is InChI=1S/C15H18O3/c1-18-14(17)15-9-8-13(16)12(15)7-6-10-4-2-3-5-11(10)15/h6,8-9,11-12H,2-5,7H2,1H3/t11?,12-,15+/m1/s1.
What are the key properties of methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate?
methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate is sourced from PubChem (CID 134977675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).