(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane

C36H39ClO3S — CID 58238984

IUPAC(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
SMILESCC[C@H]1S[C@@H](c2ccc(Cl)c(Cc3ccc(OC)cc3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C36H39ClO3S/c1-4-33-25(2)34(39-23-27-11-7-5-8-12-27)35(40-24-28-13-9-6-10-14-28)36(41-33)29-17-20-32(37)30(22-29)21-26-15-18-31(38-3)19-16-26/h5-20,22,25,33-36H,4,21,23-24H2,1-3H3/t25-,33-,34+,35?,36+/m1/s1
InChIKeyLGYNXKLGCZBRCX-PCVSRULZSA-N
MW587.23 g/mol
LogP9.31
Rot. Bonds11

About (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane (PubChem CID 58238984) has the molecular formula C36H39ClO3S and a molecular weight of 587.23 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
PubChem CID58238984
Molecular FormulaC36H39ClO3S
Molecular Weight587.23 g/mol
Exact Mass586.23
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
SMILESCC[C@H]1S[C@@H](c2ccc(Cl)c(Cc3ccc(OC)cc3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C36H39ClO3S/c1-4-33-25(2)34(39-23-27-11-7-5-8-12-27)35(40-24-28-13-9-6-10-14-28)36(41-33)29-17-20-32(37)30(22-29)21-26-15-18-31(38-3)19-16-26/h5-20,22,25,33-36H,4,21,23-24H2,1-3H3/t25-,33-,34+,35?,36+/m1/s1
InChIKeyLGYNXKLGCZBRCX-PCVSRULZSA-N
XLogP9.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.23
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58239043
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 59738436
2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene
CID 58239056
(2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane
CID 58239034
[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol
CID 58239044
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
2-[4-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]phenoxy]-N,N-dimethylacetamide
CID 58239023
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 58403635
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane
CID 160813919
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane (CID 58238984) is (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane is CC[C@H]1S[C@@H](c2ccc(Cl)c(Cc3ccc(OC)cc3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane?
The InChIKey is LGYNXKLGCZBRCX-PCVSRULZSA-N. The full InChI is InChI=1S/C36H39ClO3S/c1-4-33-25(2)34(39-23-27-11-7-5-8-12-27)35(40-24-28-13-9-6-10-14-28)36(41-33)29-17-20-32(37)30(22-29)21-26-15-18-31(38-3)19-16-26/h5-20,22,25,33-36H,4,21,23-24H2,1-3H3/t25-,33-,34+,35?,36+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane?
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane has a molecular weight of 587.23 g/mol, XLogP of 9.31, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane is sourced from PubChem (CID 58238984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).