(2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one

C21H38O3Si — CID 23636445

IUPAC(2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one
SMILESCC[Si](CC)(CC)O[C@H]1CC(C)(C)[C@](C)(C(=O)/C=C/C(C)=C/CO)C1
InChIInChI=1S/C21H38O3Si/c1-8-25(9-2,10-3)24-18-15-20(5,6)21(7,16-18)19(23)12-11-17(4)13-14-22/h11-13,18,22H,8-10,14-16H2,1-7H3/b12-11+,17-13+/t18-,21-/m0/s1
InChIKeyGLHAIWRYPQVQSR-YCWIXNLTSA-N
MW366.62 g/mol
LogP5.27
Rot. Bonds9

About (2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one

(2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one (PubChem CID 23636445) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one
PubChem CID23636445
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name(2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one
SMILESCC[Si](CC)(CC)O[C@H]1CC(C)(C)[C@](C)(C(=O)/C=C/C(C)=C/CO)C1
InChIInChI=1S/C21H38O3Si/c1-8-25(9-2,10-3)24-18-15-20(5,6)21(7,16-18)19(23)12-11-17(4)13-14-22/h11-13,18,22H,8-10,14-16H2,1-7H3/b12-11+,17-13+/t18-,21-/m0/s1
InChIKeyGLHAIWRYPQVQSR-YCWIXNLTSA-N
XLogP5.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Cryptocapsin
CID 14515709
Kryptocapsin
CID 131752094
Apo-12'-capsorubinal
CID 10215903
8'-Apocapsorbinal
CID 101716228
Liliaxanthin
CID 134724340
1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 57229437
Lilixanthin
CID 102146781
6-[3-[Tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one
CID 52921111
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 14515708
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 20055181
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one;(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol
CID 88022249
3-[(E)-3,3-dimethylbut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,4-dimethylpent-2-en-1-one
CID 161342150

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one (CID 23636445) is (2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one is CC[Si](CC)(CC)O[C@H]1CC(C)(C)[C@](C)(C(=O)/C=C/C(C)=C/CO)C1.
What is the InChIKey of (2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one?
The InChIKey is GLHAIWRYPQVQSR-YCWIXNLTSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-8-25(9-2,10-3)24-18-15-20(5,6)21(7,16-18)19(23)12-11-17(4)13-14-22/h11-13,18,22H,8-10,14-16H2,1-7H3/b12-11+,17-13+/t18-,21-/m0/s1.
What are the key properties of (2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one?
(2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one has a molecular weight of 366.62 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one is sourced from PubChem (CID 23636445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).