(1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C35H56O14 — CID 10417308

IUPAC(1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESCC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)[C@@H](OC(C)=O)[C@H](C)CC3CCCCC3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@]1(C(=O)O)O2
InChIInChI=1S/C35H56O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h19-22,24,26-29,38,45H,7-18H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)/t19-,20+,21?,22+,26+,27+,28+,29+,33+,34+,35+/m0/s1
InChIKeyUGNCKDAAIXEDOE-YXVCYZFISA-N
MW700.82 g/mol
LogP3.92
Rot. Bonds18

About (1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

(1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 10417308) has the molecular formula C35H56O14 and a molecular weight of 700.82 g/mol. Its IUPAC name is (1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID10417308
Molecular FormulaC35H56O14
Molecular Weight700.82 g/mol
Exact Mass700.37
IUPAC Name(1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESCC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)[C@@H](OC(C)=O)[C@H](C)CC3CCCCC3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@]1(C(=O)O)O2
InChIInChI=1S/C35H56O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h19-22,24,26-29,38,45H,7-18H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)/t19-,20+,21?,22+,26+,27+,28+,29+,33+,34+,35+/m0/s1
InChIKeyUGNCKDAAIXEDOE-YXVCYZFISA-N
XLogP3.92
TPSA223.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.82
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid with MolForge

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Related Compounds

sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155529083
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(3-oxo-butyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318804
(2R)-4-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-2-hydroxy-2-methyl-4-oxobutanoic acid
CID 10349892
(2S)-4-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-2-hydroxy-2-methyl-4-oxobutanoic acid
CID 44288167
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-decyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318860
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-heptyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318881
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(2-hydroxy-ethyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318884
(2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid
CID 139207776
[(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate
CID 91301448
[(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxooxolan-3-yl)-3-oxopropanoate
CID 91309981
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CID 129627991
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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of (1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 10417308) is (1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.
What is the SMILES notation for (1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for (1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)[C@@H](OC(C)=O)[C@H](C)CC3CCCCC3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@]1(C(=O)O)O2.
What is the InChIKey of (1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is UGNCKDAAIXEDOE-YXVCYZFISA-N. The full InChI is InChI=1S/C35H56O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h19-22,24,26-29,38,45H,7-18H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)/t19-,20+,21?,22+,26+,27+,28+,29+,33+,34+,35+/m0/s1.
What are the key properties of (1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
(1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 700.82 g/mol, XLogP of 3.92, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acetyloxy-6-cyclohexyl-3,5-dimethylhexyl]-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 10417308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).