[(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate

C27H25NO8 — CID 10907120

IUPAC[(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)NC[C@@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NO8/c29-20-16-28-24(30)23(36-27(33)19-14-8-3-9-15-19)22(35-26(32)18-12-6-2-7-13-18)21(20)34-25(31)17-10-4-1-5-11-17/h1-15,20-24,28-30H,16H2/t20-,21-,22+,23-,24+/m1/s1
InChIKeySVPQFJQXZGDXKP-SJSRKZJXSA-N
MW491.50 g/mol
LogP1.95
Rot. Bonds6

About [(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate

[(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate (PubChem CID 10907120) has the molecular formula C27H25NO8 and a molecular weight of 491.50 g/mol. Its IUPAC name is [(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate
PubChem CID10907120
Molecular FormulaC27H25NO8
Molecular Weight491.50 g/mol
Exact Mass491.16
IUPAC Name[(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)NC[C@@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NO8/c29-20-16-28-24(30)23(36-27(33)19-14-8-3-9-15-19)22(35-26(32)18-12-6-2-7-13-18)21(20)34-25(31)17-10-4-1-5-11-17/h1-15,20-24,28-30H,16H2/t20-,21-,22+,23-,24+/m1/s1
InChIKeySVPQFJQXZGDXKP-SJSRKZJXSA-N
XLogP1.95
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate with MolForge

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Related Compounds

[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate
CID 11005266
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
CID 100984152
[(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
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 10909121

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate?
The IUPAC name of [(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate (CID 10907120) is [(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate.
What is the SMILES notation for [(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate?
The canonical SMILES for [(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate is O=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)NC[C@@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate?
The InChIKey is SVPQFJQXZGDXKP-SJSRKZJXSA-N. The full InChI is InChI=1S/C27H25NO8/c29-20-16-28-24(30)23(36-27(33)19-14-8-3-9-15-19)22(35-26(32)18-12-6-2-7-13-18)21(20)34-25(31)17-10-4-1-5-11-17/h1-15,20-24,28-30H,16H2/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of [(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate?
[(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate has a molecular weight of 491.50 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate is sourced from PubChem (CID 10907120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).