CID 89096982

C28H25BO7 — CID 89096982

IUPAC—
SMILES[B]C1(C)O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C28H25BO7/c1-27(36-26(32)21-16-10-5-11-17-21)23(34-25(31)20-14-8-4-9-15-20)22(35-28(27,2)29)18-33-24(30)19-12-6-3-7-13-19/h3-17,22-23H,18H2,1-2H3/t22-,23-,27-,28?/m1/s1
InChIKeyRWFZRSKHOZDCEW-FDKDVKMWSA-N
MW484.31 g/mol
LogP3.97
Rot. Bonds7

About CID 89096982

CID 89096982 (PubChem CID 89096982) has the molecular formula C28H25BO7 and a molecular weight of 484.31 g/mol.

Molecular Properties

Compound NameCID 89096982
PubChem CID89096982
Molecular FormulaC28H25BO7
Molecular Weight484.31 g/mol
Exact Mass484.17
IUPAC Name—
SMILES[B]C1(C)O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C28H25BO7/c1-27(36-26(32)21-16-10-5-11-17-21)23(34-25(31)20-14-8-4-9-15-20)22(35-28(27,2)29)18-33-24(30)19-12-6-3-7-13-19/h3-17,22-23H,18H2,1-2H3/t22-,23-,27-,28?/m1/s1
InChIKeyRWFZRSKHOZDCEW-FDKDVKMWSA-N
XLogP3.97
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 14727490
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
[(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 175732918
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90448852
[(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate
CID 141214432
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374

Frequently Asked Questions

What is the IUPAC name of CID 89096982?
The IUPAC name of CID 89096982 (CID 89096982) is not available.
What is the SMILES notation for CID 89096982?
The canonical SMILES for CID 89096982 is [B]C1(C)O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)OC(=O)c1ccccc1.
What is the InChIKey of CID 89096982?
The InChIKey is RWFZRSKHOZDCEW-FDKDVKMWSA-N. The full InChI is InChI=1S/C28H25BO7/c1-27(36-26(32)21-16-10-5-11-17-21)23(34-25(31)20-14-8-4-9-15-20)22(35-28(27,2)29)18-33-24(30)19-12-6-3-7-13-19/h3-17,22-23H,18H2,1-2H3/t22-,23-,27-,28?/m1/s1.
What are the key properties of CID 89096982?
CID 89096982 has a molecular weight of 484.31 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89096982 is sourced from PubChem (CID 89096982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).