[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate

C38H40O7S — CID 15705429

IUPAC[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESCCS[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H40O7S/c1-4-46-37-36(41-25-29-17-9-5-10-18-29)35(44-28(3)40)34(43-27(2)39)33(45-37)26-42-38(30-19-11-6-12-20-30,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,33-37H,4,25-26H2,1-3H3/t33-,34-,35+,36-,37+/m1/s1
InChIKeyGXGVFPOBPYHRCA-MANRWTMFSA-N
MW640.80 g/mol
LogP6.92
Rot. Bonds13

About [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 15705429) has the molecular formula C38H40O7S and a molecular weight of 640.80 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
PubChem CID15705429
Molecular FormulaC38H40O7S
Molecular Weight640.80 g/mol
Exact Mass640.25
IUPAC Name[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESCCS[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H40O7S/c1-4-46-37-36(41-25-29-17-9-5-10-18-29)35(44-28(3)40)34(43-27(2)39)33(45-37)26-42-38(30-19-11-6-12-20-30,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,33-37H,4,25-26H2,1-3H3/t33-,34-,35+,36-,37+/m1/s1
InChIKeyGXGVFPOBPYHRCA-MANRWTMFSA-N
XLogP6.92
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate (CID 15705429) is [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate is CCS[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The InChIKey is GXGVFPOBPYHRCA-MANRWTMFSA-N. The full InChI is InChI=1S/C38H40O7S/c1-4-46-37-36(41-25-29-17-9-5-10-18-29)35(44-28(3)40)34(43-27(2)39)33(45-37)26-42-38(30-19-11-6-12-20-30,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,33-37H,4,25-26H2,1-3H3/t33-,34-,35+,36-,37+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate has a molecular weight of 640.80 g/mol, XLogP of 6.92, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 15705429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).