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

C17H26O3 — CID 11818277

IUPACmethyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC=O
InChIInChI=1S/C17H26O3/c1-12-6-7-14-16(2,13(12)8-11-18)9-5-10-17(14,3)15(19)20-4/h11,13-14H,1,5-10H2,2-4H3/t13-,14?,16+,17-/m0/s1
InChIKeyWNBWIZVJMQGNLE-WVKGIRLHSA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds3

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

methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 11818277) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID11818277
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC=O
InChIInChI=1S/C17H26O3/c1-12-6-7-14-16(2,13(12)8-11-18)9-5-10-17(14,3)15(19)20-4/h11,13-14H,1,5-10H2,2-4H3/t13-,14?,16+,17-/m0/s1
InChIKeyWNBWIZVJMQGNLE-WVKGIRLHSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Related Compounds

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(S)-3-Methyl-5-((1R,4aR,8aR)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)pentanoic acid
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CID 13250758
(1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 23955908
3-Methyl-5-(5,5,8a-trimethyl-2-methylene-7-oxodecahydro-1-naphthalenyl)pentyl acetate
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Ncgc00384884-01_C22H36O4_
CID 75528898

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 11818277) is methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC=O.
What is the InChIKey of methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is WNBWIZVJMQGNLE-WVKGIRLHSA-N. The full InChI is InChI=1S/C17H26O3/c1-12-6-7-14-16(2,13(12)8-11-18)9-5-10-17(14,3)15(19)20-4/h11,13-14H,1,5-10H2,2-4H3/t13-,14?,16+,17-/m0/s1.
What are the key properties of methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 11818277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).