(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid

C18H22O9 — CID 73052428

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid
SMILESCCCCC(=O)c1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H22O9/c1-2-3-8-11(19)9-6-4-5-7-10(9)17(25)27-18-14(22)12(20)13(21)15(26-18)16(23)24/h4-7,12-15,18,20-22H,2-3,8H2,1H3,(H,23,24)/t12-,13-,14+,15-,18-/m0/s1
InChIKeyLFIMHYZGPLIRMF-GLRLOKQVSA-N
MW382.37 g/mol
LogP0.11
Rot. Bonds7

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid (PubChem CID 73052428) has the molecular formula C18H22O9 and a molecular weight of 382.37 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid
PubChem CID73052428
Molecular FormulaC18H22O9
Molecular Weight382.37 g/mol
Exact Mass382.13
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid
SMILESCCCCC(=O)c1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H22O9/c1-2-3-8-11(19)9-6-4-5-7-10(9)17(25)27-18-14(22)12(20)13(21)15(26-18)16(23)24/h4-7,12-15,18,20-22H,2-3,8H2,1H3,(H,23,24)/t12-,13-,14+,15-,18-/m0/s1
InChIKeyLFIMHYZGPLIRMF-GLRLOKQVSA-N
XLogP0.11
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate
CID 169444328
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid
CID 102152764
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid
CID 163005394
(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-(2-phenylacetyl)oxyoxane-2-carboxylic acid
CID 102064742
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid
CID 162641182
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid
CID 102131542
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
CID 163847394
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid (CID 73052428) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid is CCCCC(=O)c1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid?
The InChIKey is LFIMHYZGPLIRMF-GLRLOKQVSA-N. The full InChI is InChI=1S/C18H22O9/c1-2-3-8-11(19)9-6-4-5-7-10(9)17(25)27-18-14(22)12(20)13(21)15(26-18)16(23)24/h4-7,12-15,18,20-22H,2-3,8H2,1H3,(H,23,24)/t12-,13-,14+,15-,18-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid has a molecular weight of 382.37 g/mol, XLogP of 0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 73052428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).