methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

C19H30O3 — CID 11358688

IUPACmethyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC=C2[C@@H]1CC[C@@H](C)[C@]2(C)CCC(C)=O
InChIInChI=1S/C19H30O3/c1-13-8-9-16-15(18(13,3)12-10-14(2)20)7-6-11-19(16,4)17(21)22-5/h7,13,16H,6,8-12H2,1-5H3/t13-,16+,18+,19+/m1/s1
InChIKeyCLGUDNIOYCESJC-JXIYXGQPSA-N
MW306.45 g/mol
LogP4.31
Rot. Bonds4

About methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 11358688) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID11358688
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC=C2[C@@H]1CC[C@@H](C)[C@]2(C)CCC(C)=O
InChIInChI=1S/C19H30O3/c1-13-8-9-16-15(18(13,3)12-10-14(2)20)7-6-11-19(16,4)17(21)22-5/h7,13,16H,6,8-12H2,1-5H3/t13-,16+,18+,19+/m1/s1
InChIKeyCLGUDNIOYCESJC-JXIYXGQPSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 11358688) is methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is COC(=O)[C@@]1(C)CCC=C2[C@@H]1CC[C@@H](C)[C@]2(C)CCC(C)=O.
What is the InChIKey of methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is CLGUDNIOYCESJC-JXIYXGQPSA-N. The full InChI is InChI=1S/C19H30O3/c1-13-8-9-16-15(18(13,3)12-10-14(2)20)7-6-11-19(16,4)17(21)22-5/h7,13,16H,6,8-12H2,1-5H3/t13-,16+,18+,19+/m1/s1.
What are the key properties of methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-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,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 11358688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).