(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane

C50H51ClO5S — CID 59738436

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
SMILESCC(C)Oc1ccc(Cc2cc([C@@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C50H51ClO5S/c1-36(2)56-44-26-23-37(24-27-44)29-43-30-42(25-28-45(43)51)50-49(55-34-41-21-13-6-14-22-41)48(54-33-40-19-11-5-12-20-40)47(53-32-39-17-9-4-10-18-39)46(57-50)35-52-31-38-15-7-3-8-16-38/h3-28,30,36,46-50H,29,31-35H2,1-2H3/t46-,47-,48+,49?,50+/m1/s1
InChIKeyNVAFXGWDXTVQGO-UKKPOGJNSA-N
MW799.47 g/mol
LogP11.85
Rot. Bonds18

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane (PubChem CID 59738436) has the molecular formula C50H51ClO5S and a molecular weight of 799.47 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
PubChem CID59738436
Molecular FormulaC50H51ClO5S
Molecular Weight799.47 g/mol
Exact Mass798.31
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
SMILESCC(C)Oc1ccc(Cc2cc([C@@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C50H51ClO5S/c1-36(2)56-44-26-23-37(24-27-44)29-43-30-42(25-28-45(43)51)50-49(55-34-41-21-13-6-14-22-41)48(54-33-40-19-11-5-12-20-40)47(53-32-39-17-9-4-10-18-39)46(57-50)35-52-31-38-15-7-3-8-16-38/h3-28,30,36,46-50H,29,31-35H2,1-2H3/t46-,47-,48+,49?,50+/m1/s1
InChIKeyNVAFXGWDXTVQGO-UKKPOGJNSA-N
XLogP11.85
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.47
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58238984
2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide
CID 59738420
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene
CID 91441898
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 46202899
1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole
CID 59738421
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol
CID 11531542
(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
CID 145042215
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol
CID 11698274
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy-tri(propan-2-yl)silane
CID 77260001
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
The IUPAC name of (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) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane is CC(C)Oc1ccc(Cc2cc([C@@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
The InChIKey is NVAFXGWDXTVQGO-UKKPOGJNSA-N. The full InChI is InChI=1S/C50H51ClO5S/c1-36(2)56-44-26-23-37(24-27-44)29-43-30-42(25-28-45(43)51)50-49(55-34-41-21-13-6-14-22-41)48(54-33-40-19-11-5-12-20-40)47(53-32-39-17-9-4-10-18-39)46(57-50)35-52-31-38-15-7-3-8-16-38/h3-28,30,36,46-50H,29,31-35H2,1-2H3/t46-,47-,48+,49?,50+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane has a molecular weight of 799.47 g/mol, XLogP of 11.85, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane is sourced from PubChem (CID 59738436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).