methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate

C33H39FO10S2 — CID 158248126

IUPACmethane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
SMILESC.CC(=O)OC[C@H]1OC(O)(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.S
InChIInChI=1S/C32H33FO10S.CH4.H2S/c1-17-6-9-24(14-23(17)15-26-12-13-28(44-26)22-7-10-25(33)11-8-22)32(38)31(42-21(5)37)30(41-20(4)36)29(40-19(3)35)27(43-32)16-39-18(2)34;;/h6-14,27,29-31,38H,15-16H2,1-5H3;1H4;1H2/t27-,29-,30+,31-,32?;;/m1../s1
InChIKeyGGJMYBPJGCCSOZ-LURRNMHUSA-N
MW678.80 g/mol
LogP5.10
Rot. Bonds9

About methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate

methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate (PubChem CID 158248126) has the molecular formula C33H39FO10S2 and a molecular weight of 678.80 g/mol. Its IUPAC name is methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Namemethane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
PubChem CID158248126
Molecular FormulaC33H39FO10S2
Molecular Weight678.80 g/mol
Exact Mass678.20
IUPAC Namemethane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
SMILESC.CC(=O)OC[C@H]1OC(O)(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.S
InChIInChI=1S/C32H33FO10S.CH4.H2S/c1-17-6-9-24(14-23(17)15-26-12-13-28(44-26)22-7-10-25(33)11-8-22)32(38)31(42-21(5)37)30(41-20(4)36)29(40-19(3)35)27(43-32)16-39-18(2)34;;/h6-14,27,29-31,38H,15-16H2,1-5H3;1H4;1H2/t27-,29-,30+,31-,32?;;/m1../s1
InChIKeyGGJMYBPJGCCSOZ-LURRNMHUSA-N
XLogP5.10
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 70971388
(3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 129147869
[(2R,4R,5S,6S)-5-acetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxy-3-oxooxan-2-yl]methyl acetate
CID 145042062
[(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 154630281
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate
CID 67131557
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 145075029
(1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 163202573
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131622
5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 145103770
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)methyl]-5-hydroxy-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 66968973
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 140524198
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131388

Frequently Asked Questions

What is the IUPAC name of methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate (CID 158248126) is methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate is C.CC(=O)OC[C@H]1OC(O)(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.S.
What is the InChIKey of methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is GGJMYBPJGCCSOZ-LURRNMHUSA-N. The full InChI is InChI=1S/C32H33FO10S.CH4.H2S/c1-17-6-9-24(14-23(17)15-26-12-13-28(44-26)22-7-10-25(33)11-8-22)32(38)31(42-21(5)37)30(41-20(4)36)29(40-19(3)35)27(43-32)16-39-18(2)34;;/h6-14,27,29-31,38H,15-16H2,1-5H3;1H4;1H2/t27-,29-,30+,31-,32?;;/m1../s1.
What are the key properties of methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate?
methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 678.80 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 158248126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).