(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

C26H33ClO7 — CID 72709455

IUPAC(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
SMILESCCOc1ccc(Cc2cc([C@@H]3OC4(COCC(C)COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C26H33ClO7/c1-3-33-20-7-4-17(5-8-20)10-19-11-18(6-9-21(19)27)24-22(28)23(29)25(30)26(34-24)14-31-12-16(2)13-32-15-26/h4-9,11,16,22-25,28-30H,3,10,12-15H2,1-2H3/t16?,22-,23-,24+,25+,26?/m1/s1
InChIKeyHOWLIKAXXUZBCW-KNLIRQEBSA-N
MW493.00 g/mol
LogP2.91
Rot. Bonds5

About (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

(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 (PubChem CID 72709455) has the molecular formula C26H33ClO7 and a molecular weight of 493.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72709455
Molecular FormulaC26H33ClO7
Molecular Weight493.00 g/mol
Exact Mass492.19
IUPAC Name(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
SMILESCCOc1ccc(Cc2cc([C@@H]3OC4(COCC(C)COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C26H33ClO7/c1-3-33-20-7-4-17(5-8-20)10-19-11-18(6-9-21(19)27)24-22(28)23(29)25(30)26(34-24)14-31-12-16(2)13-32-15-26/h4-9,11,16,22-25,28-30H,3,10,12-15H2,1-2H3/t16?,22-,23-,24+,25+,26?/m1/s1
InChIKeyHOWLIKAXXUZBCW-KNLIRQEBSA-N
XLogP2.91
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
(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
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 147438965
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(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
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol
CID 144637136
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(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
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol
CID 118457954

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(Cc2cc([C@@H]3OC4(COCC(C)COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (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?
The InChIKey is HOWLIKAXXUZBCW-KNLIRQEBSA-N. The full InChI is InChI=1S/C26H33ClO7/c1-3-33-20-7-4-17(5-8-20)10-19-11-18(6-9-21(19)27)24-22(28)23(29)25(30)26(34-24)14-31-12-16(2)13-32-15-26/h4-9,11,16,22-25,28-30H,3,10,12-15H2,1-2H3/t16?,22-,23-,24+,25+,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.00 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72709455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).