(2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane

C29H31Cl3O4S — CID 15929758

IUPAC(2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane
SMILESCCS[C@H]1O[C@@H](C)[C@@H](OCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1OCc1ccc(Cl)cc1
InChIInChI=1S/C29H31Cl3O4S/c1-3-37-29-28(35-18-22-8-14-25(32)15-9-22)27(34-17-21-6-12-24(31)13-7-21)26(19(2)36-29)33-16-20-4-10-23(30)11-5-20/h4-15,19,26-29H,3,16-18H2,1-2H3/t19-,26+,27+,28-,29+/m0/s1
InChIKeyOHAJLAAHJQHJEK-HLNUBMOZSA-N
MW581.99 g/mol
LogP8.20
Rot. Bonds11

About (2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane

(2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane (PubChem CID 15929758) has the molecular formula C29H31Cl3O4S and a molecular weight of 581.99 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane
PubChem CID15929758
Molecular FormulaC29H31Cl3O4S
Molecular Weight581.99 g/mol
Exact Mass580.10
IUPAC Name(2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane
SMILESCCS[C@H]1O[C@@H](C)[C@@H](OCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1OCc1ccc(Cl)cc1
InChIInChI=1S/C29H31Cl3O4S/c1-3-37-29-28(35-18-22-8-14-25(32)15-9-22)27(34-17-21-6-12-24(31)13-7-21)26(19(2)36-29)33-16-20-4-10-23(30)11-5-20/h4-15,19,26-29H,3,16-18H2,1-2H3/t19-,26+,27+,28-,29+/m0/s1
InChIKeyOHAJLAAHJQHJEK-HLNUBMOZSA-N
XLogP8.20
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.99
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane with MolForge

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Related Compounds

(2S,3R,4R,5S,6S)-2-ethylsulfanyl-3-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxane
CID 101480240
(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-methyl-3,5-bis(phenylmethoxy)oxan-4-amine
CID 24827705
diethyl [(3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl] phosphite
CID 100986177
(3R,4S,5S,6R)-2-ethylsulfanyl-N,N,6-trimethyl-3,5-bis(phenylmethoxy)oxan-4-amine
CID 67153035
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
[(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate
CID 11706610
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
(2S,3R,4R,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67062933
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 138981486
(4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate
CID 11308252
(2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane
CID 90477086

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane?
The IUPAC name of (2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane (CID 15929758) is (2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane.
What is the SMILES notation for (2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane?
The canonical SMILES for (2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane is CCS[C@H]1O[C@@H](C)[C@@H](OCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1OCc1ccc(Cl)cc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane?
The InChIKey is OHAJLAAHJQHJEK-HLNUBMOZSA-N. The full InChI is InChI=1S/C29H31Cl3O4S/c1-3-37-29-28(35-18-22-8-14-25(32)15-9-22)27(34-17-21-6-12-24(31)13-7-21)26(19(2)36-29)33-16-20-4-10-23(30)11-5-20/h4-15,19,26-29H,3,16-18H2,1-2H3/t19-,26+,27+,28-,29+/m0/s1.
What are the key properties of (2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane?
(2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane has a molecular weight of 581.99 g/mol, XLogP of 8.20, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-2-ethylsulfanyl-6-methyloxane is sourced from PubChem (CID 15929758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).