[2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

C34H42O6S — CID 58859595

IUPAC[2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCSC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)C(C)(C)C
InChIInChI=1S/C34H42O6S/c1-5-41-32-31(40-33(35)34(2,3)4)30(38-23-27-19-13-8-14-20-27)29(37-22-26-17-11-7-12-18-26)28(39-32)24-36-21-25-15-9-6-10-16-25/h6-20,28-32H,5,21-24H2,1-4H3
InChIKeyUMQPBJUBZWFXNM-UHFFFAOYSA-N
MW578.77 g/mol
LogP6.81
Rot. Bonds13

About [2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

[2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 58859595) has the molecular formula C34H42O6S and a molecular weight of 578.77 g/mol. Its IUPAC name is [2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID58859595
Molecular FormulaC34H42O6S
Molecular Weight578.77 g/mol
Exact Mass578.27
IUPAC Name[2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCSC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)C(C)(C)C
InChIInChI=1S/C34H42O6S/c1-5-41-32-31(40-33(35)34(2,3)4)30(38-23-27-19-13-8-14-20-27)29(37-22-26-17-11-7-12-18-26)28(39-32)24-36-21-25-15-9-6-10-16-25/h6-20,28-32H,5,21-24H2,1-4H3
InChIKeyUMQPBJUBZWFXNM-UHFFFAOYSA-N
XLogP6.81
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (CID 58859595) is [2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is CCSC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)C(C)(C)C.
What is the InChIKey of [2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is UMQPBJUBZWFXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O6S/c1-5-41-32-31(40-33(35)34(2,3)4)30(38-23-27-19-13-8-14-20-27)29(37-22-26-17-11-7-12-18-26)28(39-32)24-36-21-25-15-9-6-10-16-25/h6-20,28-32H,5,21-24H2,1-4H3.
What are the key properties of [2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
[2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 578.77 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58859595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).