[(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate

C34H28O9 — CID 11250165

IUPAC[(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H]2O[C@H](c3ccccc3)O[C@H]2[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H28O9/c35-30(22-13-5-1-6-14-22)38-21-26-27(40-31(36)23-15-7-2-8-16-23)28(41-32(37)24-17-9-3-10-18-24)29-34(39-26)43-33(42-29)25-19-11-4-12-20-25/h1-20,26-29,33-34H,21H2/t26-,27-,28+,29+,33-,34+/m1/s1
InChIKeyMUANRTQNBWITJO-PCFXFIBKSA-N
MW580.59 g/mol
LogP5.13
Rot. Bonds8

About [(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate

[(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate (PubChem CID 11250165) has the molecular formula C34H28O9 and a molecular weight of 580.59 g/mol. Its IUPAC name is [(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
PubChem CID11250165
Molecular FormulaC34H28O9
Molecular Weight580.59 g/mol
Exact Mass580.17
IUPAC Name[(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H]2O[C@H](c3ccccc3)O[C@H]2[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H28O9/c35-30(22-13-5-1-6-14-22)38-21-26-27(40-31(36)23-15-7-2-8-16-23)28(41-32(37)24-17-9-3-10-18-24)29-34(39-26)43-33(42-29)25-19-11-4-12-20-25/h1-20,26-29,33-34H,21H2/t26-,27-,28+,29+,33-,34+/m1/s1
InChIKeyMUANRTQNBWITJO-PCFXFIBKSA-N
XLogP5.13
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-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

[(1S,3R,5R,6R,7S,8S,10R)-6,7-dibenzoyloxy-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]methyl benzoate
CID 11157405
[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 54155498
[(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate
CID 101230821
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate
CID 51051387
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751

Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?
The IUPAC name of [(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate (CID 11250165) is [(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-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 [(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?
The canonical SMILES for [(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate is O=C(OC[C@H]1O[C@H]2O[C@H](c3ccccc3)O[C@H]2[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?
The InChIKey is MUANRTQNBWITJO-PCFXFIBKSA-N. The full InChI is InChI=1S/C34H28O9/c35-30(22-13-5-1-6-14-22)38-21-26-27(40-31(36)23-15-7-2-8-16-23)28(41-32(37)24-17-9-3-10-18-24)29-34(39-26)43-33(42-29)25-19-11-4-12-20-25/h1-20,26-29,33-34H,21H2/t26-,27-,28+,29+,33-,34+/m1/s1.
What are the key properties of [(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?
[(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate has a molecular weight of 580.59 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate is sourced from PubChem (CID 11250165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).