(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde

C35H36O6 — CID 10030511

IUPAC(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
SMILESO=C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H36O6/c36-21-31-33(38-23-28-15-7-2-8-16-28)35(40-25-30-19-11-4-12-20-30)34(39-24-29-17-9-3-10-18-29)32(41-31)26-37-22-27-13-5-1-6-14-27/h1-21,31-35H,22-26H2/t31-,32-,33+,34-,35-/m1/s1
InChIKeyKKPOREZWWWRARY-CKQPALCZSA-N
MW552.67 g/mol
LogP5.93
Rot. Bonds14

About (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde

(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde (PubChem CID 10030511) has the molecular formula C35H36O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
PubChem CID10030511
Molecular FormulaC35H36O6
Molecular Weight552.67 g/mol
Exact Mass552.25
IUPAC Name(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
SMILESO=C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H36O6/c36-21-31-33(38-23-28-15-7-2-8-16-28)35(40-25-30-19-11-4-12-20-30)34(39-24-29-17-9-3-10-18-29)32(41-31)26-37-22-27-13-5-1-6-14-27/h1-21,31-35H,22-26H2/t31-,32-,33+,34-,35-/m1/s1
InChIKeyKKPOREZWWWRARY-CKQPALCZSA-N
XLogP5.93
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
(3R,4R,5R)-3,4-bis(benzyloxy)-5-((benzyloxy)methyl)dihydrofuran-2(3H)-one
CID 11004289
(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one
CID 10624274
(2S,4S,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440825
D-Mannose, 2,3,4,6-tetrabenzoate
CID 56624236
Benzyl 2,3,4-tri-O-benzyl-D-glucopyranosyluronate
CID 87960890
(2S,4S,5R,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440822
(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-one
CID 44440827
(2R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-one
CID 44440828
(2S,4S,5R,6R)-2-(2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440829
(2S,4S,5R,6R)-2-pentyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440832
(2S,4S,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440834

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde?
The IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde (CID 10030511) is (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde.
What is the SMILES notation for (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde?
The canonical SMILES for (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde is O=C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde?
The InChIKey is KKPOREZWWWRARY-CKQPALCZSA-N. The full InChI is InChI=1S/C35H36O6/c36-21-31-33(38-23-28-15-7-2-8-16-28)35(40-25-30-19-11-4-12-20-30)34(39-24-29-17-9-3-10-18-29)32(41-31)26-37-22-27-13-5-1-6-14-27/h1-21,31-35H,22-26H2/t31-,32-,33+,34-,35-/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde?
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde has a molecular weight of 552.67 g/mol, XLogP of 5.93, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde is sourced from PubChem (CID 10030511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).