[(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate

C27H38O6 — CID 163058078

IUPAC[(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate
SMILESCC(=O)O[C@H]1OC(=O)C=C1[C@H](O)C/C=C(/C=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C27H38O6/c1-18(11-13-23-19(2)9-7-15-27(23,4)5)8-6-10-21(17-28)12-14-24(30)22-16-25(31)33-26(22)32-20(3)29/h8,12,16-17,24,26,30H,6-7,9-11,13-15H2,1-5H3/b18-8+,21-12+/t24-,26+/m1/s1
InChIKeyPRJYGULWSUVOHQ-FCDGLQLQSA-N
MW458.60 g/mol
LogP5.27
Rot. Bonds11

About [(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate

[(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate (PubChem CID 163058078) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate
PubChem CID163058078
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name[(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate
SMILESCC(=O)O[C@H]1OC(=O)C=C1[C@H](O)C/C=C(/C=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C27H38O6/c1-18(11-13-23-19(2)9-7-15-27(23,4)5)8-6-10-21(17-28)12-14-24(30)22-16-25(31)33-26(22)32-20(3)29/h8,12,16-17,24,26,30H,6-7,9-11,13-15H2,1-5H3/b18-8+,21-12+/t24-,26+/m1/s1
InChIKeyPRJYGULWSUVOHQ-FCDGLQLQSA-N
XLogP5.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal
CID 15381898
(2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one
CID 163046071
(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 165111449
2-hydroxy-3-[(1E,3E,7E)-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,7-trienyl]-2H-furan-5-one
CID 24896704
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
(2Z)-2-[3-hydroxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)propylidene]-6-methylhept-5-enal
CID 101039080
(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
CID 167089610
2-[(3R)-3-hydroxy-3-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]propylidene]-6-methyl-8-[(1R,2R)-2-methyl-1-prop-1-en-2-ylcyclopentyl]oct-5-enal
CID 162915373
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
[(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate
CID 44576066
2-hydroxy-3-[6-hydroxy-5-[(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 10363757

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate?
The IUPAC name of [(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate (CID 163058078) is [(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate.
What is the SMILES notation for [(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate?
The canonical SMILES for [(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate is CC(=O)O[C@H]1OC(=O)C=C1[C@H](O)C/C=C(/C=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of [(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate?
The InChIKey is PRJYGULWSUVOHQ-FCDGLQLQSA-N. The full InChI is InChI=1S/C27H38O6/c1-18(11-13-23-19(2)9-7-15-27(23,4)5)8-6-10-21(17-28)12-14-24(30)22-16-25(31)33-26(22)32-20(3)29/h8,12,16-17,24,26,30H,6-7,9-11,13-15H2,1-5H3/b18-8+,21-12+/t24-,26+/m1/s1.
What are the key properties of [(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate?
[(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate has a molecular weight of 458.60 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate is sourced from PubChem (CID 163058078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).