1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate

C29H44O9 — CID 58758161

IUPAC1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate
SMILESCC/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)OCC(O)C(O)C(O)C(O)CC)CC1(C)C
InChIInChI=1S/C29H44O9/c1-7-9-10-11-18(3)12-13-20-19(4)26(34)23(16-29(20,5)6)38-25(33)15-14-24(32)37-17-22(31)28(36)27(35)21(30)8-2/h9-13,21-23,27-28,30-31,35-36H,7-8,14-17H2,1-6H3/b10-9+,13-12+,18-11+
InChIKeyAZIXAFHBUWWIPV-GPFOKXNUSA-N
MW536.66 g/mol
LogP2.86
Rot. Bonds14

About 1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate

1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate (PubChem CID 58758161) has the molecular formula C29H44O9 and a molecular weight of 536.66 g/mol. Its IUPAC name is 1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate.

Molecular Properties

Compound Name1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate
PubChem CID58758161
Molecular FormulaC29H44O9
Molecular Weight536.66 g/mol
Exact Mass536.30
IUPAC Name1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate
SMILESCC/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)OCC(O)C(O)C(O)C(O)CC)CC1(C)C
InChIInChI=1S/C29H44O9/c1-7-9-10-11-18(3)12-13-20-19(4)26(34)23(16-29(20,5)6)38-25(33)15-14-24(32)37-17-22(31)28(36)27(35)21(30)8-2/h9-13,21-23,27-28,30-31,35-36H,7-8,14-17H2,1-6H3/b10-9+,13-12+,18-11+
InChIKeyAZIXAFHBUWWIPV-GPFOKXNUSA-N
XLogP2.86
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate with MolForge

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Related Compounds

1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] butanedioate
CID 59993082
[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate
CID 160836869
4-oxo-4-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoate
CID 59715458
[3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate
CID 72650022
1-O-[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-O-[3,5,5-trimethyl-2-oxo-4-(3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)cyclohex-3-en-1-yl] butanedioate
CID 91206754
sodium 2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoyl]oxyethyl]-3-methyl-5-oxo-2H-furan-4-olate
CID 160970152
1-O-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate
CID 59389700
[4-oxo-4-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-nitroso-4-oxobutanoyl)oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoyl]oxyazanium
CID 163636439
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol
CID 142856426
trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride
CID 25026993
4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoic acid;1-O-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] butanedioate;1-O-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl] butanedioate;ethane
CID 162008767
[(1S)-3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 100927960

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate?
The IUPAC name of 1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate (CID 58758161) is 1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate.
What is the SMILES notation for 1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate?
The canonical SMILES for 1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate is CC/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)OCC(O)C(O)C(O)C(O)CC)CC1(C)C.
What is the InChIKey of 1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate?
The InChIKey is AZIXAFHBUWWIPV-GPFOKXNUSA-N. The full InChI is InChI=1S/C29H44O9/c1-7-9-10-11-18(3)12-13-20-19(4)26(34)23(16-29(20,5)6)38-25(33)15-14-24(32)37-17-22(31)28(36)27(35)21(30)8-2/h9-13,21-23,27-28,30-31,35-36H,7-8,14-17H2,1-6H3/b10-9+,13-12+,18-11+.
What are the key properties of 1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate?
1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate has a molecular weight of 536.66 g/mol, XLogP of 2.86, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate is sourced from PubChem (CID 58758161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).