(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol

C22H25ClO5 — CID 52914480

IUPAC(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3OC4(CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO5/c1-2-27-16-6-3-13(4-7-16)11-15-12-14(5-8-17(15)23)20-18(24)19(25)21(26)22(28-20)9-10-22/h3-8,12,18-21,24-26H,2,9-11H2,1H3/t18-,19-,20+,21+/m1/s1
InChIKeyYHTPQSKJTLTDAN-CGXNFDGLSA-N
MW404.89 g/mol
LogP3.02
Rot. Bonds5

About (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol

(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol (PubChem CID 52914480) has the molecular formula C22H25ClO5 and a molecular weight of 404.89 g/mol. Its IUPAC name is (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol.

Molecular Properties

Compound Name(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
PubChem CID52914480
Molecular FormulaC22H25ClO5
Molecular Weight404.89 g/mol
Exact Mass404.14
IUPAC Name(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3OC4(CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO5/c1-2-27-16-6-3-13(4-7-16)11-15-12-14(5-8-17(15)23)20-18(24)19(25)21(26)22(28-20)9-10-22/h3-8,12,18-21,24-26H,2,9-11H2,1H3/t18-,19-,20+,21+/m1/s1
InChIKeyYHTPQSKJTLTDAN-CGXNFDGLSA-N
XLogP3.02
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-10-methyl-1,8,12-trioxaspiro[5.7]tridecane-3,4,5-triol
CID 72709455
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 147438965
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(dihydroxymethyl)-4-oxaspiro[2.5]octane-6,7,8-triol
CID 67074694
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 123548400
(4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol
CID 149308621
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol?
The IUPAC name of (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol (CID 52914480) is (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol.
What is the SMILES notation for (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol?
The canonical SMILES for (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol is CCOc1ccc(Cc2cc([C@@H]3OC4(CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol?
The InChIKey is YHTPQSKJTLTDAN-CGXNFDGLSA-N. The full InChI is InChI=1S/C22H25ClO5/c1-2-27-16-6-3-13(4-7-16)11-15-12-14(5-8-17(15)23)20-18(24)19(25)21(26)22(28-20)9-10-22/h3-8,12,18-21,24-26H,2,9-11H2,1H3/t18-,19-,20+,21+/m1/s1.
What are the key properties of (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol?
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol has a molecular weight of 404.89 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol is sourced from PubChem (CID 52914480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).