(2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane

C31H34O6 — CID 25053694

IUPAC(2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane
SMILESC#CCOC[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H34O6/c1-3-19-33-23-27-28(34-20-24-13-7-4-8-14-24)29(35-21-25-15-9-5-10-16-25)30(31(32-2)37-27)36-22-26-17-11-6-12-18-26/h1,4-18,27-31H,19-23H2,2H3/t27-,28-,29+,30-,31+/m1/s1
InChIKeyRGHHKYOMBWTTMT-SAEUYMBFSA-N
MW502.61 g/mol
LogP4.76
Rot. Bonds13

About (2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane

(2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane (PubChem CID 25053694) has the molecular formula C31H34O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane
PubChem CID25053694
Molecular FormulaC31H34O6
Molecular Weight502.61 g/mol
Exact Mass502.24
IUPAC Name(2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane
SMILESC#CCOC[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H34O6/c1-3-19-33-23-27-28(34-20-24-13-7-4-8-14-24)29(35-21-25-15-9-5-10-16-25)30(31(32-2)37-27)36-22-26-17-11-6-12-18-26/h1,4-18,27-31H,19-23H2,2H3/t27-,28-,29+,30-,31+/m1/s1
InChIKeyRGHHKYOMBWTTMT-SAEUYMBFSA-N
XLogP4.76
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane?
The IUPAC name of (2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane (CID 25053694) is (2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane is C#CCOC[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane?
The InChIKey is RGHHKYOMBWTTMT-SAEUYMBFSA-N. The full InChI is InChI=1S/C31H34O6/c1-3-19-33-23-27-28(34-20-24-13-7-4-8-14-24)29(35-21-25-15-9-5-10-16-25)30(31(32-2)37-27)36-22-26-17-11-6-12-18-26/h1,4-18,27-31H,19-23H2,2H3/t27-,28-,29+,30-,31+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane?
(2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane has a molecular weight of 502.61 g/mol, XLogP of 4.76, 13 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)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(prop-2-ynoxymethyl)oxane is sourced from PubChem (CID 25053694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).