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

C19H30O3 — CID 11255232

IUPACmethyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC(C)=O
InChIInChI=1S/C19H30O3/c1-13-7-10-16-18(3,15(13)9-8-14(2)20)11-6-12-19(16,4)17(21)22-5/h15-16H,1,6-12H2,2-5H3/t15-,16+,18+,19-/m0/s1
InChIKeyFYUKPQHYILWIKD-ISARSNTHSA-N
MW306.45 g/mol
LogP4.31
Rot. Bonds4

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

methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 11255232) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID11255232
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC(C)=O
InChIInChI=1S/C19H30O3/c1-13-7-10-16-18(3,15(13)9-8-14(2)20)11-6-12-19(16,4)17(21)22-5/h15-16H,1,6-12H2,2-5H3/t15-,16+,18+,19-/m0/s1
InChIKeyFYUKPQHYILWIKD-ISARSNTHSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 11255232) is methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC(C)=O.
What is the InChIKey of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is FYUKPQHYILWIKD-ISARSNTHSA-N. The full InChI is InChI=1S/C19H30O3/c1-13-7-10-16-18(3,15(13)9-8-14(2)20)11-6-12-19(16,4)17(21)22-5/h15-16H,1,6-12H2,2-5H3/t15-,16+,18+,19-/m0/s1.
What are the key properties of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 11255232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).