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

C43H43ClO7 — CID 154726746

IUPAC[2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2cc([C@]3(OC)O[C@H](C)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C43H43ClO7/c1-4-47-36-23-20-34(21-24-36)39(45)37-26-35(22-25-38(37)44)43(46-3)42(50-29-33-18-12-7-13-19-33)41(49-28-32-16-10-6-11-17-32)40(30(2)51-43)48-27-31-14-8-5-9-15-31/h5-26,30,40-42H,4,27-29H2,1-3H3/t30-,40-,41+,42-,43+/m1/s1
InChIKeyUQXBDCJPMGYHMX-QYSAPVJHSA-N
MW707.26 g/mol
LogP8.94
Rot. Bonds15

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

[2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone (PubChem CID 154726746) has the molecular formula C43H43ClO7 and a molecular weight of 707.26 g/mol. Its IUPAC name is [2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
PubChem CID154726746
Molecular FormulaC43H43ClO7
Molecular Weight707.26 g/mol
Exact Mass706.27
IUPAC Name[2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2cc([C@]3(OC)O[C@H](C)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C43H43ClO7/c1-4-47-36-23-20-34(21-24-36)39(45)37-26-35(22-25-38(37)44)43(46-3)42(50-29-33-18-12-7-13-19-33)41(49-28-32-16-10-6-11-17-32)40(30(2)51-43)48-27-31-14-8-5-9-15-31/h5-26,30,40-42H,4,27-29H2,1-3H3/t30-,40-,41+,42-,43+/m1/s1
InChIKeyUQXBDCJPMGYHMX-QYSAPVJHSA-N
XLogP8.94
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.26
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone with MolForge

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Related Compounds

[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
(3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 167017897
3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane
CID 118457822
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
CID 123211953
[(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 144798098
[(2R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-5-iodo-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 144798028
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane-3,4,5-triol
CID 67891768
[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 77386931
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 144747191
[(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-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 141432858

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [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) is [2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)c2cc([C@]3(OC)O[C@H](C)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of [2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone?
The InChIKey is UQXBDCJPMGYHMX-QYSAPVJHSA-N. The full InChI is InChI=1S/C43H43ClO7/c1-4-47-36-23-20-34(21-24-36)39(45)37-26-35(22-25-38(37)44)43(46-3)42(50-29-33-18-12-7-13-19-33)41(49-28-32-16-10-6-11-17-32)40(30(2)51-43)48-27-31-14-8-5-9-15-31/h5-26,30,40-42H,4,27-29H2,1-3H3/t30-,40-,41+,42-,43+/m1/s1.
What are the key properties of [2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone?
[2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone has a molecular weight of 707.26 g/mol, XLogP of 8.94, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 154726746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).