(2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane

C32H38O5S — CID 11060522

IUPAC(2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane
SMILESC=C(C)O[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1SCC
InChIInChI=1S/C32H38O5S/c1-4-38-32-31(36-24(2)3)30(35-22-27-18-12-7-13-19-27)29(34-21-26-16-10-6-11-17-26)28(37-32)23-33-20-25-14-8-5-9-15-25/h5-19,28-32H,2,4,20-23H2,1,3H3/t28-,29-,30+,31+,32-/m1/s1
InChIKeyJTQFKRBRMCEIIH-DSSMMGBBSA-N
MW534.72 g/mol
LogP6.77
Rot. Bonds14

About (2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane

(2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane (PubChem CID 11060522) has the molecular formula C32H38O5S and a molecular weight of 534.72 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane
PubChem CID11060522
Molecular FormulaC32H38O5S
Molecular Weight534.72 g/mol
Exact Mass534.24
IUPAC Name(2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane
SMILESC=C(C)O[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1SCC
InChIInChI=1S/C32H38O5S/c1-4-38-32-31(36-24(2)3)30(35-22-27-18-12-7-13-19-27)29(34-21-26-16-10-6-11-17-26)28(37-32)23-33-20-25-14-8-5-9-15-25/h5-19,28-32H,2,4,20-23H2,1,3H3/t28-,29-,30+,31+,32-/m1/s1
InChIKeyJTQFKRBRMCEIIH-DSSMMGBBSA-N
XLogP6.77
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane?
The IUPAC name of (2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane (CID 11060522) is (2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane is C=C(C)O[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1SCC.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane?
The InChIKey is JTQFKRBRMCEIIH-DSSMMGBBSA-N. The full InChI is InChI=1S/C32H38O5S/c1-4-38-32-31(36-24(2)3)30(35-22-27-18-12-7-13-19-27)29(34-21-26-16-10-6-11-17-26)28(37-32)23-33-20-25-14-8-5-9-15-25/h5-19,28-32H,2,4,20-23H2,1,3H3/t28-,29-,30+,31+,32-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane?
(2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane has a molecular weight of 534.72 g/mol, XLogP of 6.77, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-1-en-2-yloxyoxane is sourced from PubChem (CID 11060522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).