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

C43H45ClO7 — CID 123655223

IUPAC[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
SMILESCCOc1ccc(Cc2cc(C3(OC)OC(CO)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C43H45ClO7/c1-3-47-37-22-19-31(20-23-37)25-35-26-36(21-24-38(35)44)43(46-2)42(50-30-34-17-11-6-12-18-34)41(49-29-33-15-9-5-10-16-33)40(39(27-45)51-43)48-28-32-13-7-4-8-14-32/h4-24,26,39-42,45H,3,25,27-30H2,1-2H3
InChIKeyYUYGEKXBLRYHPG-UHFFFAOYSA-N
MW709.28 g/mol
LogP8.28
Rot. Bonds16

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

[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 123655223) has the molecular formula C43H45ClO7 and a molecular weight of 709.28 g/mol. Its IUPAC name is [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
PubChem CID123655223
Molecular FormulaC43H45ClO7
Molecular Weight709.28 g/mol
Exact Mass708.29
IUPAC Name[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
SMILESCCOc1ccc(Cc2cc(C3(OC)OC(CO)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C43H45ClO7/c1-3-47-37-22-19-31(20-23-37)25-35-26-36(21-24-38(35)44)43(46-2)42(50-30-34-17-11-6-12-18-34)41(49-29-33-15-9-5-10-16-33)40(39(27-45)51-43)48-28-32-13-7-4-8-14-32/h4-24,26,39-42,45H,3,25,27-30H2,1-2H3
InChIKeyYUYGEKXBLRYHPG-UHFFFAOYSA-N
XLogP8.28
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.28
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 145093462
[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 77386931
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
CID 123211953
(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
(3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 167017897
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 141432858
tert-butyl-[[(2R,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(2,2-difluoroethoxy)phenyl]methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
CID 86685168
[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
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (CID 123655223) is [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is CCOc1ccc(Cc2cc(C3(OC)OC(CO)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is YUYGEKXBLRYHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClO7/c1-3-47-37-22-19-31(20-23-37)25-35-26-36(21-24-38(35)44)43(46-2)42(50-30-34-17-11-6-12-18-34)41(49-29-33-15-9-5-10-16-33)40(39(27-45)51-43)48-28-32-13-7-4-8-14-32/h4-24,26,39-42,45H,3,25,27-30H2,1-2H3.
What are the key properties of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 709.28 g/mol, XLogP of 8.28, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 123655223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).