[(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

C62H58O15 — CID 10724796

IUPAC[(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
SMILESCO[C@H]1O[C@H](COC2(c3ccccc3)O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3O2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C62H58O15/c1-66-60-55(69-39-44-27-13-4-14-28-44)53(68-38-43-25-11-3-12-26-43)51(67-37-42-23-9-2-10-24-42)50(72-60)41-71-62(48-35-21-8-22-36-48)76-56-54(75-59(65)47-33-19-7-20-34-47)52(74-58(64)46-31-17-6-18-32-46)49(73-61(56)77-62)40-70-57(63)45-29-15-5-16-30-45/h2-36,49-56,60-61H,37-41H2,1H3/t49-,50-,51-,52-,53+,54+,55-,56-,60+,61-,62?/m1/s1
InChIKeyOYDJDBXCYNVUFV-WPXAJRSZSA-N
MW1043.13 g/mol
LogP9.39
Rot. Bonds21

About [(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

[(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 (PubChem CID 10724796) has the molecular formula C62H58O15 and a molecular weight of 1043.13 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10724796
Molecular FormulaC62H58O15
Molecular Weight1043.13 g/mol
Exact Mass1042.38
IUPAC Name[(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
SMILESCO[C@H]1O[C@H](COC2(c3ccccc3)O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3O2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C62H58O15/c1-66-60-55(69-39-44-27-13-4-14-28-44)53(68-38-43-25-11-3-12-26-43)51(67-37-42-23-9-2-10-24-42)50(72-60)41-71-62(48-35-21-8-22-36-48)76-56-54(75-59(65)47-33-19-7-20-34-47)52(74-58(64)46-31-17-6-18-32-46)49(73-61(56)77-62)40-70-57(63)45-29-15-5-16-30-45/h2-36,49-56,60-61H,37-41H2,1H3/t49-,50-,51-,52-,53+,54+,55-,56-,60+,61-,62?/m1/s1
InChIKeyOYDJDBXCYNVUFV-WPXAJRSZSA-N
XLogP9.39
TPSA161.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.13
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
[(2R,3R,4S,5R)-5-[(2S,3S,4R,5R)-5-(benzoyloxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 46895699
[(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
[(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
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088
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
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
[(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 101103340
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H]1O[C@H](COC2(c3ccccc3)O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3O2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is OYDJDBXCYNVUFV-WPXAJRSZSA-N. The full InChI is InChI=1S/C62H58O15/c1-66-60-55(69-39-44-27-13-4-14-28-44)53(68-38-43-25-11-3-12-26-43)51(67-37-42-23-9-2-10-24-42)50(72-60)41-71-62(48-35-21-8-22-36-48)76-56-54(75-59(65)47-33-19-7-20-34-47)52(74-58(64)46-31-17-6-18-32-46)49(73-61(56)77-62)40-70-57(63)45-29-15-5-16-30-45/h2-36,49-56,60-61H,37-41H2,1H3/t49-,50-,51-,52-,53+,54+,55-,56-,60+,61-,62?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1043.13 g/mol, XLogP of 9.39, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10724796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).