[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C31H43NO9 — CID 44551212

IUPAC[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](OC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@H](O)[C@H]1O
InChIInChI=1S/C31H43NO9/c1-2-3-4-5-6-13-18-38-30-27(35)26(34)28(25(20-33)40-30)41-29(36)24(19-22-14-9-7-10-15-22)32-31(37)39-21-23-16-11-8-12-17-23/h7-12,14-17,24-28,30,33-35H,2-6,13,18-21H2,1H3,(H,32,37)/t24-,25-,26-,27-,28-,30-/m1/s1
InChIKeyYNQFHTPWYJFSMI-PMELEAQRSA-N
MW573.68 g/mol
LogP3.25
Rot. Bonds16

About [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 44551212) has the molecular formula C31H43NO9 and a molecular weight of 573.68 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID44551212
Molecular FormulaC31H43NO9
Molecular Weight573.68 g/mol
Exact Mass573.29
IUPAC Name[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](OC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@H](O)[C@H]1O
InChIInChI=1S/C31H43NO9/c1-2-3-4-5-6-13-18-38-30-27(35)26(34)28(25(20-33)40-30)41-29(36)24(19-22-14-9-7-10-15-22)32-31(37)39-21-23-16-11-8-12-17-23/h7-12,14-17,24-28,30,33-35H,2-6,13,18-21H2,1H3,(H,32,37)/t24-,25-,26-,27-,28-,30-/m1/s1
InChIKeyYNQFHTPWYJFSMI-PMELEAQRSA-N
XLogP3.25
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 44551212) is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](OC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is YNQFHTPWYJFSMI-PMELEAQRSA-N. The full InChI is InChI=1S/C31H43NO9/c1-2-3-4-5-6-13-18-38-30-27(35)26(34)28(25(20-33)40-30)41-29(36)24(19-22-14-9-7-10-15-22)32-31(37)39-21-23-16-11-8-12-17-23/h7-12,14-17,24-28,30,33-35H,2-6,13,18-21H2,1H3,(H,32,37)/t24-,25-,26-,27-,28-,30-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 573.68 g/mol, XLogP of 3.25, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 44551212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).