prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate

C14H22O9 — CID 23630460

IUPACprop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1O[C@@H](OC(=O)OCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H22O9/c1-4-5-20-12(18)11-9(16)8(15)10(17)13(22-11)23-14(19)21-6-7(2)3/h4,7-11,13,15-17H,1,5-6H2,2-3H3/t8-,9-,10+,11-,13-/m0/s1
InChIKeyNLZXVVQXFGNDRN-JPYZYGQNSA-N
MW334.32 g/mol
LogP-0.67
Rot. Bonds6

About prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate

prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate (PubChem CID 23630460) has the molecular formula C14H22O9 and a molecular weight of 334.32 g/mol. Its IUPAC name is prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate
PubChem CID23630460
Molecular FormulaC14H22O9
Molecular Weight334.32 g/mol
Exact Mass334.13
IUPAC Nameprop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1O[C@@H](OC(=O)OCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H22O9/c1-4-5-20-12(18)11-9(16)8(15)10(17)13(22-11)23-14(19)21-6-7(2)3/h4,7-11,13,15-17H,1,5-6H2,2-3H3/t8-,9-,10+,11-,13-/m0/s1
InChIKeyNLZXVVQXFGNDRN-JPYZYGQNSA-N
XLogP-0.67
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate (CID 23630460) is prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate is C=CCOC(=O)[C@H]1O[C@@H](OC(=O)OCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate?
The InChIKey is NLZXVVQXFGNDRN-JPYZYGQNSA-N. The full InChI is InChI=1S/C14H22O9/c1-4-5-20-12(18)11-9(16)8(15)10(17)13(22-11)23-14(19)21-6-7(2)3/h4,7-11,13,15-17H,1,5-6H2,2-3H3/t8-,9-,10+,11-,13-/m0/s1.
What are the key properties of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate?
prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate has a molecular weight of 334.32 g/mol, XLogP of -0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxycarbonyloxy)oxane-2-carboxylate is sourced from PubChem (CID 23630460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).