[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate

C41H40O7 — CID 171122090

IUPAC[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C41H40O7/c1-30(42)47-39-38(45-28-32-19-9-3-10-20-32)37(44-27-31-17-7-2-8-18-31)36(48-40(39)43)29-46-41(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35/h2-26,36-40,43H,27-29H2,1H3
InChIKeyNILZEHAQOVVJLS-UHFFFAOYSA-N
MW644.76 g/mol
LogP6.81
Rot. Bonds13

About [2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate

[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 171122090) has the molecular formula C41H40O7 and a molecular weight of 644.76 g/mol. Its IUPAC name is [2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate
PubChem CID171122090
Molecular FormulaC41H40O7
Molecular Weight644.76 g/mol
Exact Mass644.28
IUPAC Name[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C41H40O7/c1-30(42)47-39-38(45-28-32-19-9-3-10-20-32)37(44-27-31-17-7-2-8-18-31)36(48-40(39)43)29-46-41(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35/h2-26,36-40,43H,27-29H2,1H3
InChIKeyNILZEHAQOVVJLS-UHFFFAOYSA-N
XLogP6.81
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxan-2-ol
CID 76503472
[(2R,3S,4S,6R)-3-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-(trityloxymethyl)oxan-4-yl] acetate
CID 171123467
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
(3R,4S,5R,6R)-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(trityloxymethyl)oxan-2-ol
CID 10897967
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
2,3,4-tris(phenylmethoxy)-5-(trityloxymethyl)oxolane
CID 14779420
(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-2-ol
CID 71530577
[(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate
CID 146628802
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate?
The IUPAC name of [2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate (CID 171122090) is [2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate is CC(=O)OC1C(O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate?
The InChIKey is NILZEHAQOVVJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40O7/c1-30(42)47-39-38(45-28-32-19-9-3-10-20-32)37(44-27-31-17-7-2-8-18-31)36(48-40(39)43)29-46-41(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35/h2-26,36-40,43H,27-29H2,1H3.
What are the key properties of [2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate?
[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate has a molecular weight of 644.76 g/mol, XLogP of 6.81, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 171122090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).