2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane

C29H33FO5S — CID 164680044

IUPAC2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
SMILESCCSC1OC(OCF)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C29H33FO5S/c1-2-36-29-27(33-20-24-16-10-5-11-17-24)25(31-18-22-12-6-3-7-13-22)26(28(35-29)34-21-30)32-19-23-14-8-4-9-15-23/h3-17,25-29H,2,18-21H2,1H3
InChIKeyCBYUXFAGPVMPFS-UHFFFAOYSA-N
MW512.64 g/mol
LogP6.12
Rot. Bonds13

About 2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane

2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 164680044) has the molecular formula C29H33FO5S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
PubChem CID164680044
Molecular FormulaC29H33FO5S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC Name2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
SMILESCCSC1OC(OCF)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C29H33FO5S/c1-2-36-29-27(33-20-24-16-10-5-11-17-24)25(31-18-22-12-6-3-7-13-22)26(28(35-29)34-21-30)32-19-23-14-8-4-9-15-23/h3-17,25-29H,2,18-21H2,1H3
InChIKeyCBYUXFAGPVMPFS-UHFFFAOYSA-N
XLogP6.12
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2,3,4-tri-O-benzyl-alpha-D-glucopyranoside
CID 11190476
ethyl 3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 10077178
(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588352
((2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-6-methoxytetrahydro-2H-pyran-2-yl)methanol
CID 11419893
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5R,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101442
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101443
(3R,4S,5R,6R)-2-but-2-ynoxy-6-(but-2-ynoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 156017808
(3R,4S,5R,6R)-2-but-2-ynoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 156021820
Methyl 2,3,4,6-tetrakis-O-(phenylmethyl)-alpha-D-glucopyranoside
CID 10840491
(4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588456
(2S,3R,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 68654071

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of 2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane (CID 164680044) is 2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for 2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for 2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane is CCSC1OC(OCF)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is CBYUXFAGPVMPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FO5S/c1-2-36-29-27(33-20-24-16-10-5-11-17-24)25(31-18-22-12-6-3-7-13-22)26(28(35-29)34-21-30)32-19-23-14-8-4-9-15-23/h3-17,25-29H,2,18-21H2,1H3.
What are the key properties of 2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane?
2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 512.64 g/mol, XLogP of 6.12, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 164680044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).