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

C23H36O9 — CID 59993082

IUPAC1-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
SMILESC/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/C23H36O9/c1-6-8-14-13(3)20(28)17(11-23(14,4)5)32-19(27)10-9-18(26)31-12-16(25)22(30)21(29)15(24)7-2/h6,8,15-17,21-22,24-25,29-30H,7,9-12H2,1-5H3/b8-6+
InChIKeyYJWWCNFJRKJQAA-SOFGYWHQSA-N
MW456.53 g/mol
LogP0.97
Rot. Bonds11

About 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

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 (PubChem CID 59993082) has the molecular formula C23H36O9 and a molecular weight of 456.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID59993082
Molecular FormulaC23H36O9
Molecular Weight456.53 g/mol
Exact Mass456.24
IUPAC Name1-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
SMILESC/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/C23H36O9/c1-6-8-14-13(3)20(28)17(11-23(14,4)5)32-19(27)10-9-18(26)31-12-16(25)22(30)21(29)15(24)7-2/h6,8,15-17,21-22,24-25,29-30H,7,9-12H2,1-5H3/b8-6+
InChIKeyYJWWCNFJRKJQAA-SOFGYWHQSA-N
XLogP0.97
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
[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
[3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
CID 59644580
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
[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
[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate
CID 59256113
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
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 58761092
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
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
2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate
CID 91086219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] butanedioate?
The InChIKey is YJWWCNFJRKJQAA-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H36O9/c1-6-8-14-13(3)20(28)17(11-23(14,4)5)32-19(27)10-9-18(26)31-12-16(25)22(30)21(29)15(24)7-2/h6,8,15-17,21-22,24-25,29-30H,7,9-12H2,1-5H3/b8-6+.
What are the key properties of 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?
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 has a molecular weight of 456.53 g/mol, XLogP of 0.97, 11 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-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] butanedioate is sourced from PubChem (CID 59993082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).