methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate

C15H18O3 — CID 11715739

IUPACmethyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1CC1=C(CCCC1)C2
InChIInChI=1S/C15H18O3/c1-18-14(17)15-7-6-13(16)12(15)8-10-4-2-3-5-11(10)9-15/h6-7,12H,2-5,8-9H2,1H3/t12-,15+/m1/s1
InChIKeyYVGFTDCVYSYHSU-DOMZBBRYSA-N
MW246.31 g/mol
LogP2.57
Rot. Bonds1

About methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate

methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate (PubChem CID 11715739) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate
PubChem CID11715739
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1CC1=C(CCCC1)C2
InChIInChI=1S/C15H18O3/c1-18-14(17)15-7-6-13(16)12(15)8-10-4-2-3-5-11(10)9-15/h6-7,12H,2-5,8-9H2,1H3/t12-,15+/m1/s1
InChIKeyYVGFTDCVYSYHSU-DOMZBBRYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5a,9-trimethyl-3a,4,5,9-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
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CID 163186701
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
Noreremophilane
CID 11424883
methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate
CID 10911601
methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11572081
3,3a,4,5,6,7-Hexahydro-inden-2-on-3a-carbonsaureethylester
CID 13758944
methyl (2S)-2-[(4aR)-4a,8-dimethyl-3,7-dioxo-5,6-dihydro-4H-naphthalen-2-yl]propanoate
CID 21728851
methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate
CID 134966011
methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate
CID 134976163
methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate
CID 134976614
methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.2.02,6]undeca-3,8-diene-2-carboxylate
CID 134977556

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate?
The IUPAC name of methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate (CID 11715739) is methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate.
What is the SMILES notation for methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate?
The canonical SMILES for methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate is COC(=O)[C@]12C=CC(=O)[C@H]1CC1=C(CCCC1)C2.
What is the InChIKey of methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate?
The InChIKey is YVGFTDCVYSYHSU-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H18O3/c1-18-14(17)15-7-6-13(16)12(15)8-10-4-2-3-5-11(10)9-15/h6-7,12H,2-5,8-9H2,1H3/t12-,15+/m1/s1.
What are the key properties of methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate?
methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate is sourced from PubChem (CID 11715739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).