2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol

C37H43NO6 — CID 132580108

IUPAC2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol
SMILESCO[C@]1(CCO)OC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1NCc1ccccc1
InChIInChI=1S/C37H43NO6/c1-40-37(22-23-39)36(38-24-29-14-6-2-7-15-29)35(43-27-32-20-12-5-13-21-32)34(42-26-31-18-10-4-11-19-31)33(28-44-37)41-25-30-16-8-3-9-17-30/h2-21,33-36,38-39H,22-28H2,1H3/t33-,34-,35-,36-,37-/m1/s1
InChIKeyZFQLLBPYFPDMGB-LQHPVFTQSA-N
MW597.75 g/mol
LogP5.66
Rot. Bonds15

About 2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol

2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol (PubChem CID 132580108) has the molecular formula C37H43NO6 and a molecular weight of 597.75 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol
PubChem CID132580108
Molecular FormulaC37H43NO6
Molecular Weight597.75 g/mol
Exact Mass597.31
IUPAC Name2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol
SMILESCO[C@]1(CCO)OC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1NCc1ccccc1
InChIInChI=1S/C37H43NO6/c1-40-37(22-23-39)36(38-24-29-14-6-2-7-15-29)35(43-27-32-20-12-5-13-21-32)34(42-26-31-18-10-4-11-19-31)33(28-44-37)41-25-30-16-8-3-9-17-30/h2-21,33-36,38-39H,22-28H2,1H3/t33-,34-,35-,36-,37-/m1/s1
InChIKeyZFQLLBPYFPDMGB-LQHPVFTQSA-N
XLogP5.66
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol?
The IUPAC name of 2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol (CID 132580108) is 2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol.
What is the SMILES notation for 2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol?
The canonical SMILES for 2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol is CO[C@]1(CCO)OC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1NCc1ccccc1.
What is the InChIKey of 2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol?
The InChIKey is ZFQLLBPYFPDMGB-LQHPVFTQSA-N. The full InChI is InChI=1S/C37H43NO6/c1-40-37(22-23-39)36(38-24-29-14-6-2-7-15-29)35(43-27-32-20-12-5-13-21-32)34(42-26-31-18-10-4-11-19-31)33(28-44-37)41-25-30-16-8-3-9-17-30/h2-21,33-36,38-39H,22-28H2,1H3/t33-,34-,35-,36-,37-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol?
2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol has a molecular weight of 597.75 g/mol, XLogP of 5.66, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5S,6R)-3-(benzylamino)-2-methoxy-4,5,6-tris(phenylmethoxy)oxepan-2-yl]ethanol is sourced from PubChem (CID 132580108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).