(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid

C21H30O8 — CID 162937957

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid
SMILESCC1CCC2C(C(=O)O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC3CC(C)(C)CC132
InChIInChI=1S/C21H30O8/c1-9-4-5-12-11(6-10-7-20(2,3)8-21(9,10)12)18(27)29-19-15(24)13(22)14(23)16(28-19)17(25)26/h6,9-10,12-16,19,22-24H,4-5,7-8H2,1-3H3,(H,25,26)/t9?,10?,12?,13-,14-,15+,16-,19+,21?/m0/s1
InChIKeyBFYOGFPGIVIQCC-DTQGQTIPSA-N
MW410.46 g/mol
LogP0.83
Rot. Bonds3

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid (PubChem CID 162937957) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid
PubChem CID162937957
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid
SMILESCC1CCC2C(C(=O)O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC3CC(C)(C)CC132
InChIInChI=1S/C21H30O8/c1-9-4-5-12-11(6-10-7-20(2,3)8-21(9,10)12)18(27)29-19-15(24)13(22)14(23)16(28-19)17(25)26/h6,9-10,12-16,19,22-24H,4-5,7-8H2,1-3H3,(H,25,26)/t9?,10?,12?,13-,14-,15+,16-,19+,21?/m0/s1
InChIKeyBFYOGFPGIVIQCC-DTQGQTIPSA-N
XLogP0.83
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

3,4,5-trihydroxy-6-[(2R,5R,8S)-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl]oxyoxane-2-carboxylic acid
CID 162937955
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylbenzoyl)oxyoxane-2-carboxylic acid
CID 58973538
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid
CID 102131542
(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 159269076
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid
CID 102152764
6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163073802
6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11235865
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
CID 163847394
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268
(3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46781046
(4R,5R,6R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 163199522

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid (CID 162937957) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid is CC1CCC2C(C(=O)O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC3CC(C)(C)CC132.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid?
The InChIKey is BFYOGFPGIVIQCC-DTQGQTIPSA-N. The full InChI is InChI=1S/C21H30O8/c1-9-4-5-12-11(6-10-7-20(2,3)8-21(9,10)12)18(27)29-19-15(24)13(22)14(23)16(28-19)17(25)26/h6,9-10,12-16,19,22-24H,4-5,7-8H2,1-3H3,(H,25,26)/t9?,10?,12?,13-,14-,15+,16-,19+,21?/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid has a molecular weight of 410.46 g/mol, XLogP of 0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162937957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).