[(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate

C34H26O9 — CID 2728908

IUPAC[(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC=C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H26O9/c35-31(23-13-5-1-6-14-23)40-21-27-29(42-33(37)25-17-9-3-10-18-25)30(43-34(38)26-19-11-4-12-20-26)28(22-39-27)41-32(36)24-15-7-2-8-16-24/h1-20,22,27,29-30H,21H2/t27-,29-,30-/m1/s1
InChIKeyHHNQKUIYTNDYHW-MJLPRTPSSA-N
MW578.57 g/mol
LogP5.39
Rot. Bonds9

About [(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate

[(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate (PubChem CID 2728908) has the molecular formula C34H26O9 and a molecular weight of 578.57 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
PubChem CID2728908
Molecular FormulaC34H26O9
Molecular Weight578.57 g/mol
Exact Mass578.16
IUPAC Name[(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC=C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H26O9/c35-31(23-13-5-1-6-14-23)40-21-27-29(42-33(37)25-17-9-3-10-18-25)30(43-34(38)26-19-11-4-12-20-26)28(22-39-27)41-32(36)24-15-7-2-8-16-24/h1-20,22,27,29-30H,21H2/t27-,29-,30-/m1/s1
InChIKeyHHNQKUIYTNDYHW-MJLPRTPSSA-N
XLogP5.39
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate (CID 2728908) is [(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate is O=C(OC[C@H]1OC=C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate?
The InChIKey is HHNQKUIYTNDYHW-MJLPRTPSSA-N. The full InChI is InChI=1S/C34H26O9/c35-31(23-13-5-1-6-14-23)40-21-27-29(42-33(37)25-17-9-3-10-18-25)30(43-34(38)26-19-11-4-12-20-26)28(22-39-27)41-32(36)24-15-7-2-8-16-24/h1-20,22,27,29-30H,21H2/t27-,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate?
[(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate has a molecular weight of 578.57 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3,4,5-tribenzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate is sourced from PubChem (CID 2728908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).