methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate

C19H22O3 — CID 101473342

IUPACmethyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C=C[C@](C)(c3ccccc3)C[C@H]1CCCC2=O
InChIInChI=1S/C19H22O3/c1-18(14-7-4-3-5-8-14)11-12-19(17(21)22-2)15(13-18)9-6-10-16(19)20/h3-5,7-8,11-12,15H,6,9-10,13H2,1-2H3/t15-,18+,19-/m1/s1
InChIKeyJOJJHJRZKLTDHK-AYOQOUSVSA-N
MW298.38 g/mol
LogP3.43
Rot. Bonds2

About methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate

methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate (PubChem CID 101473342) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate
PubChem CID101473342
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Namemethyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C=C[C@](C)(c3ccccc3)C[C@H]1CCCC2=O
InChIInChI=1S/C19H22O3/c1-18(14-7-4-3-5-8-14)11-12-19(17(21)22-2)15(13-18)9-6-10-16(19)20/h3-5,7-8,11-12,15H,6,9-10,13H2,1-2H3/t15-,18+,19-/m1/s1
InChIKeyJOJJHJRZKLTDHK-AYOQOUSVSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,5S,7R)-6-oxo-2-phenyltricyclo[3.3.1.02,7]nonane-5-carboxylate
CID 53359651
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CID 22084933
(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate
CID 13380302
methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 70100630
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814
(4aR,10aS)-3-methoxy-4a-phenyl-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulen-5-one
CID 11119708
(4aR,11aS)-3-methoxy-4a-phenyl-2,3,4,6,7,8,9,10,11,11a-decahydro-1H-benzo[9]annulen-5-one
CID 10828100
methyl 2-phenylspiro[2.3]hexane-2-carboxylate
CID 134589125
methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate
CID 98169124
methyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate
CID 166908989
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate (CID 101473342) is methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate is COC(=O)[C@]12C=C[C@](C)(c3ccccc3)C[C@H]1CCCC2=O.
What is the InChIKey of methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is JOJJHJRZKLTDHK-AYOQOUSVSA-N. The full InChI is InChI=1S/C19H22O3/c1-18(14-7-4-3-5-8-14)11-12-19(17(21)22-2)15(13-18)9-6-10-16(19)20/h3-5,7-8,11-12,15H,6,9-10,13H2,1-2H3/t15-,18+,19-/m1/s1.
What are the key properties of methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate?
methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 101473342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).