methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate

C15H24O3 — CID 11391111

IUPACmethyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C15H24O3/c1-14(2)8-5-9-15(3)11(14)7-6-10(16)12(15)13(17)18-4/h11-12H,5-9H2,1-4H3/t11-,12+,15-/m1/s1
InChIKeyODQGYTDQIZIVEM-TYNCELHUSA-N
MW252.35 g/mol
LogP2.97
Rot. Bonds1

About methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate

methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate (PubChem CID 11391111) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
PubChem CID11391111
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C15H24O3/c1-14(2)8-5-9-15(3)11(14)7-6-10(16)12(15)13(17)18-4/h11-12H,5-9H2,1-4H3/t11-,12+,15-/m1/s1
InChIKeyODQGYTDQIZIVEM-TYNCELHUSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2R,4aS,8aR)-2-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 101048562
(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 14433373
methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate
CID 163109245
5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
CID 72815020
methyl (1S,2S,8aR)-2-formyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 10779270
methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
CID 10916914
methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate
CID 22074103
(1R,4aS,8aS)-1-but-3-enyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 10977819
trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate
CID 11651394
methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 90362220
methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
CID 11581108
methyl (1R,4'R,4aS,4bR,5'R,8aR,10aS)-4',5'-bis(hydroxymethyl)-4b,8,8,10a-tetramethylspiro[1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10928014

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate (CID 11391111) is methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate is COC(=O)[C@@H]1C(=O)CC[C@@H]2C(C)(C)CCC[C@@]12C.
What is the InChIKey of methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
The InChIKey is ODQGYTDQIZIVEM-TYNCELHUSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)8-5-9-15(3)11(14)7-6-10(16)12(15)13(17)18-4/h11-12H,5-9H2,1-4H3/t11-,12+,15-/m1/s1.
What are the key properties of methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 11391111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).