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

C36H39ClO6 — CID 145042222

IUPAC(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](COC)[C@@H](O)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C36H39ClO6/c1-3-40-30-17-14-25(15-18-30)20-29-21-28(16-19-31(29)37)34-36(42-23-27-12-8-5-9-13-27)35(33(38)32(43-34)24-39-2)41-22-26-10-6-4-7-11-26/h4-19,21,32-36,38H,3,20,22-24H2,1-2H3/t32-,33-,34+,35?,36?/m1/s1
InChIKeyDBLOAGGYINWGDO-LDVQEDEYSA-N
MW603.16 g/mol
LogP6.95
Rot. Bonds13

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

(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol (PubChem CID 145042222) has the molecular formula C36H39ClO6 and a molecular weight of 603.16 g/mol. Its IUPAC name is (2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
PubChem CID145042222
Molecular FormulaC36H39ClO6
Molecular Weight603.16 g/mol
Exact Mass602.24
IUPAC Name(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](COC)[C@@H](O)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C36H39ClO6/c1-3-40-30-17-14-25(15-18-30)20-29-21-28(16-19-31(29)37)34-36(42-23-27-12-8-5-9-13-27)35(33(38)32(43-34)24-39-2)41-22-26-10-6-4-7-11-26/h4-19,21,32-36,38H,3,20,22-24H2,1-2H3/t32-,33-,34+,35?,36?/m1/s1
InChIKeyDBLOAGGYINWGDO-LDVQEDEYSA-N
XLogP6.95
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
[(2R,3R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 142746897
acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
CID 144637105
[(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
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
CID 145042215
(1R,3S,4R,5S,6R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methoxy-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
CID 141431951
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
[(2S,3R,4S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-6-yl]methanol
CID 141431949
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol?
The IUPAC name of (2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol (CID 145042222) is (2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol.
What is the SMILES notation for (2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol?
The canonical SMILES for (2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](COC)[C@@H](O)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of (2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol?
The InChIKey is DBLOAGGYINWGDO-LDVQEDEYSA-N. The full InChI is InChI=1S/C36H39ClO6/c1-3-40-30-17-14-25(15-18-30)20-29-21-28(16-19-31(29)37)34-36(42-23-27-12-8-5-9-13-27)35(33(38)32(43-34)24-39-2)41-22-26-10-6-4-7-11-26/h4-19,21,32-36,38H,3,20,22-24H2,1-2H3/t32-,33-,34+,35?,36?/m1/s1.
What are the key properties of (2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol?
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol has a molecular weight of 603.16 g/mol, XLogP of 6.95, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol is sourced from PubChem (CID 145042222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).