(2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol

C28H29NO5 — CID 141118732

IUPAC(2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol
SMILES[C-]#[N+]C[C@H]1O[C@H](O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H29NO5/c1-29-17-24-25(31-18-21-11-5-2-6-12-21)26(32-19-22-13-7-3-8-14-22)27(28(30)34-24)33-20-23-15-9-4-10-16-23/h2-16,24-28,30H,17-20H2/t24-,25-,26+,27+,28+/m1/s1
InChIKeyRJKSYGKZDGFLPV-MASCHLQQSA-N
MW459.54 g/mol
LogP4.38
Rot. Bonds10

About (2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol

(2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol (PubChem CID 141118732) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol
PubChem CID141118732
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name(2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol
SMILES[C-]#[N+]C[C@H]1O[C@H](O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H29NO5/c1-29-17-24-25(31-18-21-11-5-2-6-12-21)26(32-19-22-13-7-3-8-14-22)27(28(30)34-24)33-20-23-15-9-4-10-16-23/h2-16,24-28,30H,17-20H2/t24-,25-,26+,27+,28+/m1/s1
InChIKeyRJKSYGKZDGFLPV-MASCHLQQSA-N
XLogP4.38
TPSA61.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 141137019
5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 20743032
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(3R,4R,5R)-5-(methoxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 54024866
(3R,4S,5R,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-ol
CID 91602456
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)oxolan-2-ol
CID 97267896
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxan-2-ol
CID 76503472
(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-ol
CID 11283242
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-2-ol
CID 54589858

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol?
The IUPAC name of (2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol (CID 141118732) is (2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol is [C-]#[N+]C[C@H]1O[C@H](O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol?
The InChIKey is RJKSYGKZDGFLPV-MASCHLQQSA-N. The full InChI is InChI=1S/C28H29NO5/c1-29-17-24-25(31-18-21-11-5-2-6-12-21)26(32-19-22-13-7-3-8-14-22)27(28(30)34-24)33-20-23-15-9-4-10-16-23/h2-16,24-28,30H,17-20H2/t24-,25-,26+,27+,28+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol?
(2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol has a molecular weight of 459.54 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-(isocyanomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol is sourced from PubChem (CID 141118732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).