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

C15H22O3 — CID 11368713

IUPACmethyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate
SMILESCOC(=O)C1=C2CC(C)(C)CC[C@]2(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-14(2)7-8-15(3)6-5-11(16)12(10(15)9-14)13(17)18-4/h5-9H2,1-4H3/t15-/m0/s1
InChIKeySTSBFLDEPDSZPR-HNNXBMFYSA-N
MW250.34 g/mol
LogP3.04
Rot. Bonds1

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

methyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate (PubChem CID 11368713) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate
PubChem CID11368713
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate
SMILESCOC(=O)C1=C2CC(C)(C)CC[C@]2(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-14(2)7-8-15(3)6-5-11(16)12(10(15)9-14)13(17)18-4/h5-9H2,1-4H3/t15-/m0/s1
InChIKeySTSBFLDEPDSZPR-HNNXBMFYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate with MolForge

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Related Compounds

methyl 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 14864224
Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)butyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134147741
5,6-Dehydro-7-oxoisodrimenin
CID 13005952
Methyl 3,3-dimethyl-6-oxo-1-cyclohexene-1-carboxylate
CID 10877761
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112
Methyl 3,3,5-trimethyl-6-oxocyclohexene-1-carboxylate
CID 134139751
Methyl 5-[(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)methyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145051
Methyl 5-[3-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)propyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134152056
methyl 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoate
CID 13819153
Chaetothyrin C
CID 139591300
Methyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate
CID 13293785

Frequently Asked Questions

What is the IUPAC name of methyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate?
The IUPAC name of methyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate (CID 11368713) is methyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate is COC(=O)C1=C2CC(C)(C)CC[C@]2(C)CCC1=O.
What is the InChIKey of methyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate?
The InChIKey is STSBFLDEPDSZPR-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2)7-8-15(3)6-5-11(16)12(10(15)9-14)13(17)18-4/h5-9H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate?
methyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR)-4a,7,7-trimethyl-2-oxo-4,5,6,8-tetrahydro-3H-naphthalene-1-carboxylate is sourced from PubChem (CID 11368713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).