(6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid

C19H30O9 — CID 98051804

IUPAC(6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid
SMILESC[C@H](CC[C@H]1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H30O9/c1-9(27-18-16(24)15(23)14(22)13(8-20)28-18)4-5-12-11(17(25)26)6-10(21)7-19(12,2)3/h6,9,12-16,18,20,22-24H,4-5,7-8H2,1-3H3,(H,25,26)/t9-,12+,13-,14-,15+,16-,18-/m1/s1
InChIKeyHFYDDOQMBZTGBR-BJASGNCXSA-N
MW402.44 g/mol
LogP-0.40
Rot. Bonds7

About (6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid

(6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid (PubChem CID 98051804) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is (6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid
PubChem CID98051804
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Name(6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid
SMILESC[C@H](CC[C@H]1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H30O9/c1-9(27-18-16(24)15(23)14(22)13(8-20)28-18)4-5-12-11(17(25)26)6-10(21)7-19(12,2)3/h6,9,12-16,18,20,22-24H,4-5,7-8H2,1-3H3,(H,25,26)/t9-,12+,13-,14-,15+,16-,18-/m1/s1
InChIKeyHFYDDOQMBZTGBR-BJASGNCXSA-N
XLogP-0.40
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid with MolForge

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Cuniloside
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Npc329188
CID 131752058
Crepidiaside B
CID 101683332

Frequently Asked Questions

What is the IUPAC name of (6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid?
The IUPAC name of (6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid (CID 98051804) is (6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid is C[C@H](CC[C@H]1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid?
The InChIKey is HFYDDOQMBZTGBR-BJASGNCXSA-N. The full InChI is InChI=1S/C19H30O9/c1-9(27-18-16(24)15(23)14(22)13(8-20)28-18)4-5-12-11(17(25)26)6-10(21)7-19(12,2)3/h6,9,12-16,18,20,22-24H,4-5,7-8H2,1-3H3,(H,25,26)/t9-,12+,13-,14-,15+,16-,18-/m1/s1.
What are the key properties of (6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid?
(6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid has a molecular weight of 402.44 g/mol, XLogP of -0.40, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5,5-dimethyl-3-oxo-6-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 98051804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).