(3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol

C42H43ClO6 — CID 167017897

IUPAC(3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
SMILESCCOc1ccc(Cc2cc(C3(O)O[C@H](C)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C42H43ClO6/c1-3-45-37-22-19-31(20-23-37)25-35-26-36(21-24-38(35)43)42(44)41(48-29-34-17-11-6-12-18-34)40(47-28-33-15-9-5-10-16-33)39(30(2)49-42)46-27-32-13-7-4-8-14-32/h4-24,26,30,39-41,44H,3,25,27-29H2,1-2H3/t30-,39-,40+,41-,42?/m1/s1
InChIKeySZNSIAHTHRVELG-CLUOZOPFSA-N
MW679.25 g/mol
LogP8.65
Rot. Bonds14

About (3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol

(3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol (PubChem CID 167017897) has the molecular formula C42H43ClO6 and a molecular weight of 679.25 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
PubChem CID167017897
Molecular FormulaC42H43ClO6
Molecular Weight679.25 g/mol
Exact Mass678.27
IUPAC Name(3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
SMILESCCOc1ccc(Cc2cc(C3(O)O[C@H](C)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C42H43ClO6/c1-3-45-37-22-19-31(20-23-37)25-35-26-36(21-24-38(35)43)42(44)41(48-29-34-17-11-6-12-18-34)40(47-28-33-15-9-5-10-16-33)39(30(2)49-42)46-27-32-13-7-4-8-14-32/h4-24,26,30,39-41,44H,3,25,27-29H2,1-2H3/t30-,39-,40+,41-,42?/m1/s1
InChIKeySZNSIAHTHRVELG-CLUOZOPFSA-N
XLogP8.65
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.25
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 142416430
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123655223
(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 145093462
[(3S,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 52914724
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-5-methyl-3,4-bis(phenylmethoxy)oxolane
CID 130316170
[2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 154726746
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
CID 123211953
3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane
CID 118457822
(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 144812998
2-amino-1-[(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol
CID 118377944
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol
CID 58343637
2,2-dimethylpropanoyloxymethyl (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate
CID 144812551

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol?
The IUPAC name of (3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol (CID 167017897) is (3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol.
What is the SMILES notation for (3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol?
The canonical SMILES for (3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol is CCOc1ccc(Cc2cc(C3(O)O[C@H](C)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of (3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol?
The InChIKey is SZNSIAHTHRVELG-CLUOZOPFSA-N. The full InChI is InChI=1S/C42H43ClO6/c1-3-45-37-22-19-31(20-23-37)25-35-26-36(21-24-38(35)43)42(44)41(48-29-34-17-11-6-12-18-34)40(47-28-33-15-9-5-10-16-33)39(30(2)49-42)46-27-32-13-7-4-8-14-32/h4-24,26,30,39-41,44H,3,25,27-29H2,1-2H3/t30-,39-,40+,41-,42?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol?
(3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol has a molecular weight of 679.25 g/mol, XLogP of 8.65, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol is sourced from PubChem (CID 167017897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).