1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine

C37H43NO6 — CID 70142201

IUPAC1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine
SMILESCCC(N)OC1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H43NO6/c1-2-33(38)44-37-36(42-26-31-21-13-6-14-22-31)35(41-25-30-19-11-5-12-20-30)34(40-24-29-17-9-4-10-18-29)32(43-37)27-39-23-28-15-7-3-8-16-28/h3-22,32-37H,2,23-27,38H2,1H3/t32-,33?,34+,35+,36-,37?/m1/s1
InChIKeyAPUHQMWBZAXHQP-BISPHACSSA-N
MW597.75 g/mol
LogP6.40
Rot. Bonds16

About 1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine

1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine (PubChem CID 70142201) has the molecular formula C37H43NO6 and a molecular weight of 597.75 g/mol. Its IUPAC name is 1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine.

Molecular Properties

Compound Name1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine
PubChem CID70142201
Molecular FormulaC37H43NO6
Molecular Weight597.75 g/mol
Exact Mass597.31
IUPAC Name1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine
SMILESCCC(N)OC1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H43NO6/c1-2-33(38)44-37-36(42-26-31-21-13-6-14-22-31)35(41-25-30-19-11-5-12-20-30)34(40-24-29-17-9-4-10-18-29)32(43-37)27-39-23-28-15-7-3-8-16-28/h3-22,32-37H,2,23-27,38H2,1H3/t32-,33?,34+,35+,36-,37?/m1/s1
InChIKeyAPUHQMWBZAXHQP-BISPHACSSA-N
XLogP6.40
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxane
CID 146165602
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-propan-2-yloxyoxolane
CID 14702693
2,2,2-trichloro-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine
CID 147610051
2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine
CID 140553904
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2S,3R,4S,5R,6R)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10963520
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine?
The IUPAC name of 1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine (CID 70142201) is 1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine.
What is the SMILES notation for 1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine?
The canonical SMILES for 1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine is CCC(N)OC1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine?
The InChIKey is APUHQMWBZAXHQP-BISPHACSSA-N. The full InChI is InChI=1S/C37H43NO6/c1-2-33(38)44-37-36(42-26-31-21-13-6-14-22-31)35(41-25-30-19-11-5-12-20-30)34(40-24-29-17-9-4-10-18-29)32(43-37)27-39-23-28-15-7-3-8-16-28/h3-22,32-37H,2,23-27,38H2,1H3/t32-,33?,34+,35+,36-,37?/m1/s1.
What are the key properties of 1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine?
1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine has a molecular weight of 597.75 g/mol, XLogP of 6.40, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine is sourced from PubChem (CID 70142201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).