cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid

C14H24O9 — CID 58241250

IUPACcis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid
SMILESCC1[C@H](O[C@H]2C(C(=O)O)CCC(O)[C@H]2O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H24O9/c1-5-9(17)11(19)8(4-15)22-14(5)23-12-6(13(20)21)2-3-7(16)10(12)18/h5-12,14-19H,2-4H2,1H3,(H,20,21)/t5?,6?,7?,8?,9-,10-,11+,12+,14+/m1/s1
InChIKeyBFCKFPHGQJMUIA-RZXMEZGZSA-N
MW336.34 g/mol
LogP-2.34
Rot. Bonds4

About cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid

cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 58241250) has the molecular formula C14H24O9 and a molecular weight of 336.34 g/mol. Its IUPAC name is cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid
PubChem CID58241250
Molecular FormulaC14H24O9
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Namecis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid
SMILESCC1[C@H](O[C@H]2C(C(=O)O)CCC(O)[C@H]2O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H24O9/c1-5-9(17)11(19)8(4-15)22-14(5)23-12-6(13(20)21)2-3-7(16)10(12)18/h5-12,14-19H,2-4H2,1H3,(H,20,21)/t5?,6?,7?,8?,9-,10-,11+,12+,14+/m1/s1
InChIKeyBFCKFPHGQJMUIA-RZXMEZGZSA-N
XLogP-2.34
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.34
LogP ≤ 5-2.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid (CID 58241250) is cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid is CC1[C@H](O[C@H]2C(C(=O)O)CCC(O)[C@H]2O)OC(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid?
The InChIKey is BFCKFPHGQJMUIA-RZXMEZGZSA-N. The full InChI is InChI=1S/C14H24O9/c1-5-9(17)11(19)8(4-15)22-14(5)23-12-6(13(20)21)2-3-7(16)10(12)18/h5-12,14-19H,2-4H2,1H3,(H,20,21)/t5?,6?,7?,8?,9-,10-,11+,12+,14+/m1/s1.
What are the key properties of cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid?
cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of -2.34, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 58241250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).