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

C18H22O7 — CID 11163924

IUPAC[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C18H22O7/c1-4-10-22-18-14(20)16(24-12(3)19)15(11(2)23-18)25-17(21)13-8-6-5-7-9-13/h4-9,11,14-16,18,20H,1,10H2,2-3H3/t11-,14+,15-,16-,18+/m0/s1
InChIKeyUONAYEKGQCNSHV-MMKGNIQMSA-N
MW350.37 g/mol
LogP1.45
Rot. Bonds6

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

[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate (PubChem CID 11163924) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
PubChem CID11163924
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C18H22O7/c1-4-10-22-18-14(20)16(24-12(3)19)15(11(2)23-18)25-17(21)13-8-6-5-7-9-13/h4-9,11,14-16,18,20H,1,10H2,2-3H3/t11-,14+,15-,16-,18+/m0/s1
InChIKeyUONAYEKGQCNSHV-MMKGNIQMSA-N
XLogP1.45
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate
CID 11280965
[(3S,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl] benzoate
CID 134852831
[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11465558
[(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
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 101199931
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 46191840
[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
CID 10893046
[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl]oxyoxolan-2-yl]methyl benzoate
CID 11114940
methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 101152541
[(2S,3R,4R,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-2-yl]oxy-5-benzoyloxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 23244537
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate (CID 11163924) is [(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate is C=CCO[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate?
The InChIKey is UONAYEKGQCNSHV-MMKGNIQMSA-N. The full InChI is InChI=1S/C18H22O7/c1-4-10-22-18-14(20)16(24-12(3)19)15(11(2)23-18)25-17(21)13-8-6-5-7-9-13/h4-9,11,14-16,18,20H,1,10H2,2-3H3/t11-,14+,15-,16-,18+/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate?
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate has a molecular weight of 350.37 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate is sourced from PubChem (CID 11163924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).