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

C11H20O7 — CID 66709879

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-pentoxyoxane-2-carboxylic acid
SMILESCCCCCOC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O7/c1-2-3-4-5-17-11-8(14)6(12)7(13)9(18-11)10(15)16/h6-9,11-14H,2-5H2,1H3,(H,15,16)/t6-,7-,8+,9-,11?/m0/s1
InChIKeyWBOZHVZBNFRQEI-PKTFNFCYSA-N
MW264.27 g/mol
LogP-0.91
Rot. Bonds6

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

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-pentoxyoxane-2-carboxylic acid (PubChem CID 66709879) has the molecular formula C11H20O7 and a molecular weight of 264.27 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-pentoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-pentoxyoxane-2-carboxylic acid
PubChem CID66709879
Molecular FormulaC11H20O7
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-pentoxyoxane-2-carboxylic acid
SMILESCCCCCOC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O7/c1-2-3-4-5-17-11-8(14)6(12)7(13)9(18-11)10(15)16/h6-9,11-14H,2-5H2,1H3,(H,15,16)/t6-,7-,8+,9-,11?/m0/s1
InChIKeyWBOZHVZBNFRQEI-PKTFNFCYSA-N
XLogP-0.91
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-pentoxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-pentoxyoxane-2-carboxylic acid (CID 66709879) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-pentoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-pentoxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-pentoxyoxane-2-carboxylic acid is CCCCCOC1O[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-pentoxyoxane-2-carboxylic acid?
The InChIKey is WBOZHVZBNFRQEI-PKTFNFCYSA-N. The full InChI is InChI=1S/C11H20O7/c1-2-3-4-5-17-11-8(14)6(12)7(13)9(18-11)10(15)16/h6-9,11-14H,2-5H2,1H3,(H,15,16)/t6-,7-,8+,9-,11?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-pentoxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-pentoxyoxane-2-carboxylic acid has a molecular weight of 264.27 g/mol, XLogP of -0.91, 6 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-pentoxyoxane-2-carboxylic acid is sourced from PubChem (CID 66709879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).