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

C27H25NO7 — CID 11005266

IUPAC[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)CNC[C@H]1O)c1ccccc1
InChIInChI=1S/C27H25NO7/c29-21-16-28-17-22(33-25(30)18-10-4-1-5-11-18)24(35-27(32)20-14-8-3-9-15-20)23(21)34-26(31)19-12-6-2-7-13-19/h1-15,21-24,28-29H,16-17H2/t21-,22+,23-,24-/m1/s1
InChIKeyCMMBYLKQWKDOGE-UEQSERJNSA-N
MW475.50 g/mol
LogP2.63
Rot. Bonds6

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

[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate (PubChem CID 11005266) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate
PubChem CID11005266
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)CNC[C@H]1O)c1ccccc1
InChIInChI=1S/C27H25NO7/c29-21-16-28-17-22(33-25(30)18-10-4-1-5-11-18)24(35-27(32)20-14-8-3-9-15-20)23(21)34-26(31)19-12-6-2-7-13-19/h1-15,21-24,28-29H,16-17H2/t21-,22+,23-,24-/m1/s1
InChIKeyCMMBYLKQWKDOGE-UEQSERJNSA-N
XLogP2.63
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate
CID 10907120
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
ethane;(4-phenylpiperidin-3-yl) benzoate
CID 90732445
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(3R,4S)-4-propylpiperidin-3-yl] benzoate
CID 10681954
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate?
The IUPAC name of [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate (CID 11005266) is [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate?
The canonical SMILES for [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate is O=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)CNC[C@H]1O)c1ccccc1.
What is the InChIKey of [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate?
The InChIKey is CMMBYLKQWKDOGE-UEQSERJNSA-N. The full InChI is InChI=1S/C27H25NO7/c29-21-16-28-17-22(33-25(30)18-10-4-1-5-11-18)24(35-27(32)20-14-8-3-9-15-20)23(21)34-26(31)19-12-6-2-7-13-19/h1-15,21-24,28-29H,16-17H2/t21-,22+,23-,24-/m1/s1.
What are the key properties of [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate?
[(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate has a molecular weight of 475.50 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-4,5-dibenzoyloxy-6-hydroxyazepan-3-yl] benzoate is sourced from PubChem (CID 11005266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).