methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate

C25H40O5 — CID 163037808

IUPACmethyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate
SMILESCOC(=O)C[C@H](OC)[C@]1(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC(=O)C[C@@H]1O
InChIInChI=1S/C25H40O5/c1-18(2)9-7-10-19(3)11-8-12-20(4)13-14-25(17-21(26)15-22(25)27)23(29-5)16-24(28)30-6/h9,11,13,22-23,27H,7-8,10,12,14-17H2,1-6H3/b19-11+,20-13+/t22-,23-,25+/m0/s1
InChIKeyOSIGYNJOJJUONY-LEQYHSQASA-N
MW420.59 g/mol
LogP5.08
Rot. Bonds12

About methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate

methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate (PubChem CID 163037808) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate
PubChem CID163037808
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Namemethyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate
SMILESCOC(=O)C[C@H](OC)[C@]1(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC(=O)C[C@@H]1O
InChIInChI=1S/C25H40O5/c1-18(2)9-7-10-19(3)11-8-12-20(4)13-14-25(17-21(26)15-22(25)27)23(29-5)16-24(28)30-6/h9,11,13,22-23,27H,7-8,10,12,14-17H2,1-6H3/b19-11+,20-13+/t22-,23-,25+/m0/s1
InChIKeyOSIGYNJOJJUONY-LEQYHSQASA-N
XLogP5.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate?
The IUPAC name of methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate (CID 163037808) is methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate.
What is the SMILES notation for methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate?
The canonical SMILES for methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate is COC(=O)C[C@H](OC)[C@]1(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC(=O)C[C@@H]1O.
What is the InChIKey of methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate?
The InChIKey is OSIGYNJOJJUONY-LEQYHSQASA-N. The full InChI is InChI=1S/C25H40O5/c1-18(2)9-7-10-19(3)11-8-12-20(4)13-14-25(17-21(26)15-22(25)27)23(29-5)16-24(28)30-6/h9,11,13,22-23,27H,7-8,10,12,14-17H2,1-6H3/b19-11+,20-13+/t22-,23-,25+/m0/s1.
What are the key properties of methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate?
methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate has a molecular weight of 420.59 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]-3-methoxypropanoate is sourced from PubChem (CID 163037808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).