[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate

C17H20O7 — CID 10893046

IUPAC[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@H]1OC[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C17H20O7/c1-3-9-21-17-15(23-11(2)18)14(19)13(10-22-17)24-16(20)12-7-5-4-6-8-12/h3-8,13-15,17,19H,1,9-10H2,2H3/t13-,14-,15+,17-/m0/s1
InChIKeyNPGGRDQPHIPTQQ-MPTYRVRUSA-N
MW336.34 g/mol
LogP1.06
Rot. Bonds6

About [(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate

[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate (PubChem CID 10893046) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
PubChem CID10893046
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@H]1OC[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C17H20O7/c1-3-9-21-17-15(23-11(2)18)14(19)13(10-22-17)24-16(20)12-7-5-4-6-8-12/h3-8,13-15,17,19H,1,9-10H2,2H3/t13-,14-,15+,17-/m0/s1
InChIKeyNPGGRDQPHIPTQQ-MPTYRVRUSA-N
XLogP1.06
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate
CID 139409454
[(3S,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl] benzoate
CID 134852831
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438
[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11465558
[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 102458437
[(1R,2R)-2-prop-2-enoxycyclopentyl] benzoate
CID 11334083
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(2R,3R,4S,5S)-2-benzoyloxy-4,5-dihydroxyoxan-3-yl] benzoate
CID 101108085
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
[(2R,3R,4S,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methyloxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 11768197

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate?
The IUPAC name of [(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate (CID 10893046) is [(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate?
The canonical SMILES for [(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate is C=CCO[C@H]1OC[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate?
The InChIKey is NPGGRDQPHIPTQQ-MPTYRVRUSA-N. The full InChI is InChI=1S/C17H20O7/c1-3-9-21-17-15(23-11(2)18)14(19)13(10-22-17)24-16(20)12-7-5-4-6-8-12/h3-8,13-15,17,19H,1,9-10H2,2H3/t13-,14-,15+,17-/m0/s1.
What are the key properties of [(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate?
[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate has a molecular weight of 336.34 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate is sourced from PubChem (CID 10893046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).