[(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

C37H30O10 — CID 11204436

IUPAC[(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
SMILESC#CCOC1(c2ccccc2)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C37H30O10/c1-2-23-42-37(28-21-13-6-14-22-28)46-32-31(45-35(40)27-19-11-5-12-20-27)30(44-34(39)26-17-9-4-10-18-26)29(43-36(32)47-37)24-41-33(38)25-15-7-3-8-16-25/h1,3-22,29-32,36H,23-24H2/t29-,30-,31+,32-,36-,37?/m1/s1
InChIKeyJWQDPFKSUXOIFO-HKURUTBJSA-N
MW634.64 g/mol
LogP4.90
Rot. Bonds10

About [(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

[(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 (PubChem CID 11204436) has the molecular formula C37H30O10 and a molecular weight of 634.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11204436
Molecular FormulaC37H30O10
Molecular Weight634.64 g/mol
Exact Mass634.18
IUPAC Name[(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
SMILESC#CCOC1(c2ccccc2)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C37H30O10/c1-2-23-42-37(28-21-13-6-14-22-28)46-32-31(45-35(40)27-19-11-5-12-20-27)30(44-34(39)26-17-9-4-10-18-26)29(43-36(32)47-37)24-41-33(38)25-15-7-3-8-16-25/h1,3-22,29-32,36H,23-24H2/t29-,30-,31+,32-,36-,37?/m1/s1
InChIKeyJWQDPFKSUXOIFO-HKURUTBJSA-N
XLogP4.90
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.64
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#CCOC1(c2ccccc2)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [(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?
The InChIKey is JWQDPFKSUXOIFO-HKURUTBJSA-N. The full InChI is InChI=1S/C37H30O10/c1-2-23-42-37(28-21-13-6-14-22-28)46-32-31(45-35(40)27-19-11-5-12-20-27)30(44-34(39)26-17-9-4-10-18-26)29(43-36(32)47-37)24-41-33(38)25-15-7-3-8-16-25/h1,3-22,29-32,36H,23-24H2/t29-,30-,31+,32-,36-,37?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 634.64 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11204436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).