(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate

C34H28O9 — CID 4091950

IUPAC(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
SMILESCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C34H28O9/c1-22-27(40-30(35)23-14-6-2-7-15-23)28(41-31(36)24-16-8-3-9-17-24)29(42-32(37)25-18-10-4-11-19-25)34(39-22)43-33(38)26-20-12-5-13-21-26/h2-22,27-29,34H,1H3
InChIKeyRLJCRSFLYYQNAK-UHFFFAOYSA-N
MW580.59 g/mol
LogP5.26
Rot. Bonds8

About (4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate

(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate (PubChem CID 4091950) has the molecular formula C34H28O9 and a molecular weight of 580.59 g/mol. Its IUPAC name is (4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate.

Molecular Properties

Compound Name(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
PubChem CID4091950
Molecular FormulaC34H28O9
Molecular Weight580.59 g/mol
Exact Mass580.17
IUPAC Name(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
SMILESCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C34H28O9/c1-22-27(40-30(35)23-14-6-2-7-15-23)28(41-31(36)24-16-8-3-9-17-24)29(42-32(37)25-18-10-4-11-19-25)34(39-22)43-33(38)26-20-12-5-13-21-26/h2-22,27-29,34H,1H3
InChIKeyRLJCRSFLYYQNAK-UHFFFAOYSA-N
XLogP5.26
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 55.26
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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Related Compounds

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
[(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate
CID 118018170
[(2S,3R,4S,5R,6S)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162898
(2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl) benzoate
CID 3660163
[(2S,3R,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162897
[(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate
CID 71752677
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 10555857
[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
CID 90733284
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411

Frequently Asked Questions

What is the IUPAC name of (4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate?
The IUPAC name of (4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate (CID 4091950) is (4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate.
What is the SMILES notation for (4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate?
The canonical SMILES for (4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate is CC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of (4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate?
The InChIKey is RLJCRSFLYYQNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O9/c1-22-27(40-30(35)23-14-6-2-7-15-23)28(41-31(36)24-16-8-3-9-17-24)29(42-32(37)25-18-10-4-11-19-25)34(39-22)43-33(38)26-20-12-5-13-21-26/h2-22,27-29,34H,1H3.
What are the key properties of (4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate?
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate has a molecular weight of 580.59 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate is sourced from PubChem (CID 4091950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).