methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate

C17H24O3 — CID 11737477

IUPACmethyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
SMILESC=CC[C@@H]1C[C@@]2(C(=O)OC)C(=CC1=O)CCCC2(C)C
InChIInChI=1S/C17H24O3/c1-5-7-12-11-17(15(19)20-4)13(10-14(12)18)8-6-9-16(17,2)3/h5,10,12H,1,6-9,11H2,2-4H3/t12-,17+/m1/s1
InChIKeyXMAKYMHJDFSKIK-PXAZEXFGSA-N
MW276.38 g/mol
LogP3.45
Rot. Bonds3

About methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate

methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate (PubChem CID 11737477) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
PubChem CID11737477
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namemethyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
SMILESC=CC[C@@H]1C[C@@]2(C(=O)OC)C(=CC1=O)CCCC2(C)C
InChIInChI=1S/C17H24O3/c1-5-7-12-11-17(15(19)20-4)13(10-14(12)18)8-6-9-16(17,2)3/h5,10,12H,1,6-9,11H2,2-4H3/t12-,17+/m1/s1
InChIKeyXMAKYMHJDFSKIK-PXAZEXFGSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
(1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 21606659
(1R,4aS,7S,10aR)-7-Ethenyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a,7-trimethyl-9-oxo-1-phenanthrenecarboxylic acid
CID 38349737
7-Keto-ent-pimara-8(14),15-dien-19-oic acid
CID 73356807
Ent-7-Oxo-8(14),15-pimaradien-19-oic acid
CID 20744631
7-Oxo-8,15-isopimaradien-18-oic acid
CID 85152308
methyl 2-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 273418
(8a-[(acetyloxy)methyl]-5-methyl-6-oxo-2,3,4,6,7,8-hexahydro-1(1H)-naphthalenyl)methyl acetate
CID 4329065
1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442756
2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442760
methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
CID 155532075
methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
CID 162648018

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate (CID 11737477) is methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate is C=CC[C@@H]1C[C@@]2(C(=O)OC)C(=CC1=O)CCCC2(C)C.
What is the InChIKey of methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is XMAKYMHJDFSKIK-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-7-12-11-17(15(19)20-4)13(10-14(12)18)8-6-9-16(17,2)3/h5,10,12H,1,6-9,11H2,2-4H3/t12-,17+/m1/s1.
What are the key properties of methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate?
methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 11737477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).