[(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate

C37H32O11 — CID 45482116

IUPAC[(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]2(OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)CO[C@@H]12
InChIInChI=1S/C37H32O11/c1-42-36-31-37(48-35(41)27-20-12-5-13-21-27,29(23-43-31)46-33(39)25-16-8-3-9-17-25)30(47-34(40)26-18-10-4-11-19-26)28(45-36)22-44-32(38)24-14-6-2-7-15-24/h2-21,28-31,36H,22-23H2,1H3/t28-,29+,30-,31+,36+,37+/m1/s1
InChIKeyXHENVXUZBTULDA-CYSOBKITSA-N
MW652.65 g/mol
LogP4.66
Rot. Bonds10

About [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate

[(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate (PubChem CID 45482116) has the molecular formula C37H32O11 and a molecular weight of 652.65 g/mol. Its IUPAC name is [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate
PubChem CID45482116
Molecular FormulaC37H32O11
Molecular Weight652.65 g/mol
Exact Mass652.19
IUPAC Name[(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]2(OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)CO[C@@H]12
InChIInChI=1S/C37H32O11/c1-42-36-31-37(48-35(41)27-20-12-5-13-21-27,29(23-43-31)46-33(39)25-16-8-3-9-17-25)30(47-34(40)26-18-10-4-11-19-26)28(45-36)22-44-32(38)24-14-6-2-7-15-24/h2-21,28-31,36H,22-23H2,1H3/t28-,29+,30-,31+,36+,37+/m1/s1
InChIKeyXHENVXUZBTULDA-CYSOBKITSA-N
XLogP4.66
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate?
The IUPAC name of [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate (CID 45482116) is [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate.
What is the SMILES notation for [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate?
The canonical SMILES for [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate is CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]2(OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)CO[C@@H]12.
What is the InChIKey of [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate?
The InChIKey is XHENVXUZBTULDA-CYSOBKITSA-N. The full InChI is InChI=1S/C37H32O11/c1-42-36-31-37(48-35(41)27-20-12-5-13-21-27,29(23-43-31)46-33(39)25-16-8-3-9-17-25)30(47-34(40)26-18-10-4-11-19-26)28(45-36)22-44-32(38)24-14-6-2-7-15-24/h2-21,28-31,36H,22-23H2,1H3/t28-,29+,30-,31+,36+,37+/m1/s1.
What are the key properties of [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate?
[(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate has a molecular weight of 652.65 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,4R,5R,7S,7aR)-3,3a,4-tribenzoyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl benzoate is sourced from PubChem (CID 45482116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).