[(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate

C37H42O17 — CID 10605147

IUPAC[(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
SMILESC=CCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O[C@]2(C)O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C37H42O17/c1-6-17-44-35-31(51-34(43)24-15-11-8-12-16-24)29(27(41)25(49-35)18-46-33(42)23-13-9-7-10-14-23)52-37(5)53-32-30(48-22(4)40)28(47-21(3)39)26(19-45-20(2)38)50-36(32)54-37/h6-16,25-32,35-36,41H,1,17-19H2,2-5H3/t25-,26-,27-,28-,29+,30+,31-,32-,35+,36-,37+/m1/s1
InChIKeyFGNRPKDMQMXMLM-PRVHOYMJSA-N
MW758.73 g/mol
LogP1.98
Rot. Bonds14

About [(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate (PubChem CID 10605147) has the molecular formula C37H42O17 and a molecular weight of 758.73 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
PubChem CID10605147
Molecular FormulaC37H42O17
Molecular Weight758.73 g/mol
Exact Mass758.24
IUPAC Name[(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
SMILESC=CCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O[C@]2(C)O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C37H42O17/c1-6-17-44-35-31(51-34(43)24-15-11-8-12-16-24)29(27(41)25(49-35)18-46-33(42)23-13-9-7-10-14-23)52-37(5)53-32-30(48-22(4)40)28(47-21(3)39)26(19-45-20(2)38)50-36(32)54-37/h6-16,25-32,35-36,41H,1,17-19H2,2-5H3/t25-,26-,27-,28-,29+,30+,31-,32-,35+,36-,37+/m1/s1
InChIKeyFGNRPKDMQMXMLM-PRVHOYMJSA-N
XLogP1.98
TPSA207.11 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.73
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-5-[[(2S,3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl] benzoate
CID 11828914
[(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
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate
CID 102303682
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102031520
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(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
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate (CID 10605147) is [(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate is C=CCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O[C@]2(C)O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate?
The InChIKey is FGNRPKDMQMXMLM-PRVHOYMJSA-N. The full InChI is InChI=1S/C37H42O17/c1-6-17-44-35-31(51-34(43)24-15-11-8-12-16-24)29(27(41)25(49-35)18-46-33(42)23-13-9-7-10-14-23)52-37(5)53-32-30(48-22(4)40)28(47-21(3)39)26(19-45-20(2)38)50-36(32)54-37/h6-16,25-32,35-36,41H,1,17-19H2,2-5H3/t25-,26-,27-,28-,29+,30+,31-,32-,35+,36-,37+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate has a molecular weight of 758.73 g/mol, XLogP of 1.98, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 10605147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).