(2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid

C9H16O7 — CID 20717005

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid
SMILESCC(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O7/c1-3(2)15-9-6(12)4(10)5(11)7(16-9)8(13)14/h3-7,9-12H,1-2H3,(H,13,14)/t4-,5-,6+,7-,9?/m0/s1
InChIKeyZCIAYIYCMGRNQL-UBQDNYDRSA-N
MW236.22 g/mol
LogP-1.70
Rot. Bonds3

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid (PubChem CID 20717005) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid
PubChem CID20717005
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid
SMILESCC(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O7/c1-3(2)15-9-6(12)4(10)5(11)7(16-9)8(13)14/h3-7,9-12H,1-2H3,(H,13,14)/t4-,5-,6+,7-,9?/m0/s1
InChIKeyZCIAYIYCMGRNQL-UBQDNYDRSA-N
XLogP-1.70
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid (CID 20717005) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid is CC(C)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid?
The InChIKey is ZCIAYIYCMGRNQL-UBQDNYDRSA-N. The full InChI is InChI=1S/C9H16O7/c1-3(2)15-9-6(12)4(10)5(11)7(16-9)8(13)14/h3-7,9-12H,1-2H3,(H,13,14)/t4-,5-,6+,7-,9?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid has a molecular weight of 236.22 g/mol, XLogP of -1.70, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid is sourced from PubChem (CID 20717005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).