(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid

C15H20O10 — CID 101361535

IUPAC(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid
SMILESC=CCO[C@H]1O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H20O10/c1-5-6-21-15-13(24-9(4)18)11(23-8(3)17)10(22-7(2)16)12(25-15)14(19)20/h5,10-13,15H,1,6H2,2-4H3,(H,19,20)/t10-,11-,12-,13+,15-/m0/s1
InChIKeySJMSHTIWMJVJEY-BAYHKCFCSA-N
MW360.32 g/mol
LogP-0.21
Rot. Bonds7

About (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid (PubChem CID 101361535) has the molecular formula C15H20O10 and a molecular weight of 360.32 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid
PubChem CID101361535
Molecular FormulaC15H20O10
Molecular Weight360.32 g/mol
Exact Mass360.11
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid
SMILESC=CCO[C@H]1O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H20O10/c1-5-6-21-15-13(24-9(4)18)11(23-8(3)17)10(22-7(2)16)12(25-15)14(19)20/h5,10-13,15H,1,6H2,2-4H3,(H,19,20)/t10-,11-,12-,13+,15-/m0/s1
InChIKeySJMSHTIWMJVJEY-BAYHKCFCSA-N
XLogP-0.21
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid (CID 101361535) is (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid is C=CCO[C@H]1O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid?
The InChIKey is SJMSHTIWMJVJEY-BAYHKCFCSA-N. The full InChI is InChI=1S/C15H20O10/c1-5-6-21-15-13(24-9(4)18)11(23-8(3)17)10(22-7(2)16)12(25-15)14(19)20/h5,10-13,15H,1,6H2,2-4H3,(H,19,20)/t10-,11-,12-,13+,15-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid has a molecular weight of 360.32 g/mol, XLogP of -0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxane-2-carboxylic acid is sourced from PubChem (CID 101361535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).