methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate

C35H36O15 — CID 100999825

IUPACmethyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]2OC(OC[C@H]3O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]3O)(c3ccccc3)O[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H36O15/c1-42-32(41)28-26(46-30(39)19-12-6-3-7-13-19)27(47-31(40)20-14-8-4-9-15-20)29-34(48-28)50-35(49-29,21-16-10-5-11-17-21)44-18-22-23(36)24(37)25(38)33(43-2)45-22/h3-17,22-29,33-34,36-38H,18H2,1-2H3/t22-,23+,24+,25-,26+,27+,28+,29-,33-,34-,35?/m1/s1
InChIKeyAIEQFOWRASYMNK-DBDDOHFSSA-N
MW696.66 g/mol
LogP1.03
Rot. Bonds10

About methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate

methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate (PubChem CID 100999825) has the molecular formula C35H36O15 and a molecular weight of 696.66 g/mol. Its IUPAC name is methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
PubChem CID100999825
Molecular FormulaC35H36O15
Molecular Weight696.66 g/mol
Exact Mass696.21
IUPAC Namemethyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]2OC(OC[C@H]3O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]3O)(c3ccccc3)O[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H36O15/c1-42-32(41)28-26(46-30(39)19-12-6-3-7-13-19)27(47-31(40)20-14-8-4-9-15-20)29-34(48-28)50-35(49-29,21-16-10-5-11-17-21)44-18-22-23(36)24(37)25(38)33(43-2)45-22/h3-17,22-29,33-34,36-38H,18H2,1-2H3/t22-,23+,24+,25-,26+,27+,28+,29-,33-,34-,35?/m1/s1
InChIKeyAIEQFOWRASYMNK-DBDDOHFSSA-N
XLogP1.03
TPSA194.97 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.66
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate with MolForge

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Related Compounds

[(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10724796
methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate
CID 10455350
[(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 101226598
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-prop-2-ynoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 11204436
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 131700496
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 101090470

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?
The IUPAC name of methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate (CID 100999825) is methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate.
What is the SMILES notation for methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?
The canonical SMILES for methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate is COC(=O)[C@H]1O[C@@H]2OC(OC[C@H]3O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]3O)(c3ccccc3)O[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?
The InChIKey is AIEQFOWRASYMNK-DBDDOHFSSA-N. The full InChI is InChI=1S/C35H36O15/c1-42-32(41)28-26(46-30(39)19-12-6-3-7-13-19)27(47-31(40)20-14-8-4-9-15-20)29-34(48-28)50-35(49-29,21-16-10-5-11-17-21)44-18-22-23(36)24(37)25(38)33(43-2)45-22/h3-17,22-29,33-34,36-38H,18H2,1-2H3/t22-,23+,24+,25-,26+,27+,28+,29-,33-,34-,35?/m1/s1.
What are the key properties of methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?
methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate has a molecular weight of 696.66 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5S,6S,7S,7aR)-6,7-dibenzoyloxy-2-phenyl-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate is sourced from PubChem (CID 100999825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).