(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol

C22H27ClO6 — CID 138538410

IUPAC(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol
SMILESCCOc1ccc(Cc2cc([C@H]3CC(O)[C@H](O)C(CO)(CO)O3)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO6/c1-2-28-17-6-3-14(4-7-17)9-16-10-15(5-8-18(16)23)20-11-19(26)21(27)22(12-24,13-25)29-20/h3-8,10,19-21,24-27H,2,9,11-13H2,1H3/t19?,20-,21+/m1/s1
InChIKeyKGGDUJYLYBZOJB-JUODMZLFSA-N
MW422.91 g/mol
LogP2.24
Rot. Bonds7

About (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol

(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol (PubChem CID 138538410) has the molecular formula C22H27ClO6 and a molecular weight of 422.91 g/mol. Its IUPAC name is (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol
PubChem CID138538410
Molecular FormulaC22H27ClO6
Molecular Weight422.91 g/mol
Exact Mass422.15
IUPAC Name(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol
SMILESCCOc1ccc(Cc2cc([C@H]3CC(O)[C@H](O)C(CO)(CO)O3)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO6/c1-2-28-17-6-3-14(4-7-17)9-16-10-15(5-8-18(16)23)20-11-19(26)21(27)22(12-24,13-25)29-20/h3-8,10,19-21,24-27H,2,9,11-13H2,1H3/t19?,20-,21+/m1/s1
InChIKeyKGGDUJYLYBZOJB-JUODMZLFSA-N
XLogP2.24
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane
CID 143602313
[(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
(9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol
CID 144637106
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
CID 126735493
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
CID 145042042
(8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
CID 144747134

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol (CID 138538410) is (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol is CCOc1ccc(Cc2cc([C@H]3CC(O)[C@H](O)C(CO)(CO)O3)ccc2Cl)cc1.
What is the InChIKey of (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol?
The InChIKey is KGGDUJYLYBZOJB-JUODMZLFSA-N. The full InChI is InChI=1S/C22H27ClO6/c1-2-28-17-6-3-14(4-7-17)9-16-10-15(5-8-18(16)23)20-11-19(26)21(27)22(12-24,13-25)29-20/h3-8,10,19-21,24-27H,2,9,11-13H2,1H3/t19?,20-,21+/m1/s1.
What are the key properties of (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol?
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol has a molecular weight of 422.91 g/mol, XLogP of 2.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 138538410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).