(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate

C29H28O7 — CID 160727114

IUPAC(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate
SMILESCC1C(OC(=O)c2ccccc2)OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1C
InChIInChI=1S/C29H28O7/c1-19-20(2)29(36-28(32)23-16-10-5-11-17-23)34-24(18-33-26(30)21-12-6-3-7-13-21)25(19)35-27(31)22-14-8-4-9-15-22/h3-17,19-20,24-25,29H,18H2,1-2H3
InChIKeyICSZBGQSWFZYBL-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.92
Rot. Bonds7

About (3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate

(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate (PubChem CID 160727114) has the molecular formula C29H28O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is (3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate
PubChem CID160727114
Molecular FormulaC29H28O7
Molecular Weight488.54 g/mol
Exact Mass488.18
IUPAC Name(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate
SMILESCC1C(OC(=O)c2ccccc2)OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1C
InChIInChI=1S/C29H28O7/c1-19-20(2)29(36-28(32)23-16-10-5-11-17-23)34-24(18-33-26(30)21-12-6-3-7-13-21)25(19)35-27(31)22-14-8-4-9-15-22/h3-17,19-20,24-25,29H,18H2,1-2H3
InChIKeyICSZBGQSWFZYBL-UHFFFAOYSA-N
XLogP4.92
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6-benzoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate
CID 158352578
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 118963626
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
(3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate
CID 134169582
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738

Frequently Asked Questions

What is the IUPAC name of (3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate?
The IUPAC name of (3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate (CID 160727114) is (3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate.
What is the SMILES notation for (3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate?
The canonical SMILES for (3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate is CC1C(OC(=O)c2ccccc2)OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1C.
What is the InChIKey of (3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate?
The InChIKey is ICSZBGQSWFZYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O7/c1-19-20(2)29(36-28(32)23-16-10-5-11-17-23)34-24(18-33-26(30)21-12-6-3-7-13-21)25(19)35-27(31)22-14-8-4-9-15-22/h3-17,19-20,24-25,29H,18H2,1-2H3.
What are the key properties of (3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate?
(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate has a molecular weight of 488.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate is sourced from PubChem (CID 160727114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).