(2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane

C29H34O6S — CID 11179770

IUPAC(2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane
SMILESCOc1ccc(COC[C@H]2SC[C@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H34O6S/c1-30-24-10-4-21(5-11-24)16-33-19-28-29(35-18-23-8-14-26(32-3)15-9-23)27(20-36-28)34-17-22-6-12-25(31-2)13-7-22/h4-15,27-29H,16-20H2,1-3H3/t27-,28+,29-/m0/s1
InChIKeyKWLLFYPUPOAQRZ-NHKHRBQYSA-N
MW510.65 g/mol
LogP5.52
Rot. Bonds13

About (2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane

(2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane (PubChem CID 11179770) has the molecular formula C29H34O6S and a molecular weight of 510.65 g/mol. Its IUPAC name is (2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane.

Molecular Properties

Compound Name(2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane
PubChem CID11179770
Molecular FormulaC29H34O6S
Molecular Weight510.65 g/mol
Exact Mass510.21
IUPAC Name(2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane
SMILESCOc1ccc(COC[C@H]2SC[C@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H34O6S/c1-30-24-10-4-21(5-11-24)16-33-19-28-29(35-18-23-8-14-26(32-3)15-9-23)27(20-36-28)34-17-22-6-12-25(31-2)13-7-22/h4-15,27-29H,16-20H2,1-3H3/t27-,28+,29-/m0/s1
InChIKeyKWLLFYPUPOAQRZ-NHKHRBQYSA-N
XLogP5.52
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane?
The IUPAC name of (2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane (CID 11179770) is (2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane.
What is the SMILES notation for (2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane?
The canonical SMILES for (2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane is COc1ccc(COC[C@H]2SC[C@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of (2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane?
The InChIKey is KWLLFYPUPOAQRZ-NHKHRBQYSA-N. The full InChI is InChI=1S/C29H34O6S/c1-30-24-10-4-21(5-11-24)16-33-19-28-29(35-18-23-8-14-26(32-3)15-9-23)27(20-36-28)34-17-22-6-12-25(31-2)13-7-22/h4-15,27-29H,16-20H2,1-3H3/t27-,28+,29-/m0/s1.
What are the key properties of (2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane?
(2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane has a molecular weight of 510.65 g/mol, XLogP of 5.52, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane is sourced from PubChem (CID 11179770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).