3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid

C30H48O12 — CID 57373450

IUPAC3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid
SMILESCC(=O)OC1[C@@H](CC(C)(C)C(=O)O)[C@H](CC(C)(C)C(=O)O)C(OC(C)=O)[C@H](CC(C)(C)C(=O)O)[C@H]1CC(C)(C)C(=O)O
InChIInChI=1S/C30H48O12/c1-15(31)41-21-17(11-27(3,4)23(33)34)19(13-29(7,8)25(37)38)22(42-16(2)32)20(14-30(9,10)26(39)40)18(21)12-28(5,6)24(35)36/h17-22H,11-14H2,1-10H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t17-,18+,19-,20+,21?,22?
InChIKeyQNRWMPGGCYENHA-JEYFUZRVSA-N
MW600.70 g/mol
LogP4.33
Rot. Bonds14

About 3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid

3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid (PubChem CID 57373450) has the molecular formula C30H48O12 and a molecular weight of 600.70 g/mol. Its IUPAC name is 3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid
PubChem CID57373450
Molecular FormulaC30H48O12
Molecular Weight600.70 g/mol
Exact Mass600.31
IUPAC Name3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid
SMILESCC(=O)OC1[C@@H](CC(C)(C)C(=O)O)[C@H](CC(C)(C)C(=O)O)C(OC(C)=O)[C@H](CC(C)(C)C(=O)O)[C@H]1CC(C)(C)C(=O)O
InChIInChI=1S/C30H48O12/c1-15(31)41-21-17(11-27(3,4)23(33)34)19(13-29(7,8)25(37)38)22(42-16(2)32)20(14-30(9,10)26(39)40)18(21)12-28(5,6)24(35)36/h17-22H,11-14H2,1-10H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t17-,18+,19-,20+,21?,22?
InChIKeyQNRWMPGGCYENHA-JEYFUZRVSA-N
XLogP4.33
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-2,2-dimethylpropanoic acid
CID 130398543
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
CID 124851501
[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(bromomethyl)oxan-3-yl] acetate
CID 11384338
[(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate
CID 11730034
2,2-dimethyl-6-oxoheptanoic acid
CID 3083567
[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate
CID 101132735
[(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate
CID 25258188
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922
[(2R,3S)-5-acetyloxy-2-ethyl-4-fluorooxolan-3-yl] acetate
CID 58049083

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid (CID 57373450) is 3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid is CC(=O)OC1[C@@H](CC(C)(C)C(=O)O)[C@H](CC(C)(C)C(=O)O)C(OC(C)=O)[C@H](CC(C)(C)C(=O)O)[C@H]1CC(C)(C)C(=O)O.
What is the InChIKey of 3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid?
The InChIKey is QNRWMPGGCYENHA-JEYFUZRVSA-N. The full InChI is InChI=1S/C30H48O12/c1-15(31)41-21-17(11-27(3,4)23(33)34)19(13-29(7,8)25(37)38)22(42-16(2)32)20(14-30(9,10)26(39)40)18(21)12-28(5,6)24(35)36/h17-22H,11-14H2,1-10H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t17-,18+,19-,20+,21?,22?.
What are the key properties of 3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid?
3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid has a molecular weight of 600.70 g/mol, XLogP of 4.33, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S,4S,6R)-2,5-diacetyloxy-3,4,6-tris(2-carboxy-2-methylpropyl)cyclohexyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 57373450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).