[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate

C54H46O16 — CID 122173471

IUPAC[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
SMILESCO[C@H]1O[C@@H]([C@@H]2O[C@H](OC)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C54H46O16/c1-61-53-45(67-51(59)37-29-17-7-18-30-37)43(65-49(57)35-25-13-5-14-26-35)39(63-47(55)33-21-9-3-10-22-33)41(69-53)42-40(64-48(56)34-23-11-4-12-24-34)44(66-50(58)36-27-15-6-16-28-36)46(54(62-2)70-42)68-52(60)38-31-19-8-20-32-38/h3-32,39-46,53-54H,1-2H3/t39-,40?,41-,42-,43+,44+,45-,46-,53+,54+/m1/s1
InChIKeyDXKNYZBMWGDKEP-NVCJQXSMSA-N
MW950.95 g/mol
LogP7.08
Rot. Bonds15

About [(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate

[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate (PubChem CID 122173471) has the molecular formula C54H46O16 and a molecular weight of 950.95 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
PubChem CID122173471
Molecular FormulaC54H46O16
Molecular Weight950.95 g/mol
Exact Mass950.28
IUPAC Name[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
SMILESCO[C@H]1O[C@@H]([C@@H]2O[C@H](OC)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C54H46O16/c1-61-53-45(67-51(59)37-29-17-7-18-30-37)43(65-49(57)35-25-13-5-14-26-35)39(63-47(55)33-21-9-3-10-22-33)41(69-53)42-40(64-48(56)34-23-11-4-12-24-34)44(66-50(58)36-27-15-6-16-28-36)46(54(62-2)70-42)68-52(60)38-31-19-8-20-32-38/h3-32,39-46,53-54H,1-2H3/t39-,40?,41-,42-,43+,44+,45-,46-,53+,54+/m1/s1
InChIKeyDXKNYZBMWGDKEP-NVCJQXSMSA-N
XLogP7.08
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.95
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(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
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] benzoate
CID 131884606
[(2R,3R,4S,5S,6S)-2-(aminomethyl)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 10601643
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862
[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate
CID 69240332
[(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate
CID 161447624
[(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 69025684

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate (CID 122173471) is [(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate is CO[C@H]1O[C@@H]([C@@H]2O[C@H](OC)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate?
The InChIKey is DXKNYZBMWGDKEP-NVCJQXSMSA-N. The full InChI is InChI=1S/C54H46O16/c1-61-53-45(67-51(59)37-29-17-7-18-30-37)43(65-49(57)35-25-13-5-14-26-35)39(63-47(55)33-21-9-3-10-22-33)41(69-53)42-40(64-48(56)34-23-11-4-12-24-34)44(66-50(58)36-27-15-6-16-28-36)46(54(62-2)70-42)68-52(60)38-31-19-8-20-32-38/h3-32,39-46,53-54H,1-2H3/t39-,40?,41-,42-,43+,44+,45-,46-,53+,54+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate?
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate has a molecular weight of 950.95 g/mol, XLogP of 7.08, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate is sourced from PubChem (CID 122173471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).