(4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol

C24H27ClO5 — CID 149308621

IUPAC(4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@@]4(C[C@H]4O)[C@@H](O)C4(CC4)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C24H27ClO5/c1-2-29-17-6-3-14(4-7-17)11-16-12-15(5-8-18(16)25)20-21(27)23(9-10-23)22(28)24(30-20)13-19(24)26/h3-8,12,19-22,26-28H,2,9-11,13H2,1H3/t19-,20+,21+,22+,24-/m1/s1
InChIKeyXYECZFBHELFLOH-XALOWKIYSA-N
MW430.93 g/mol
LogP3.41
Rot. Bonds5

About (4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol

(4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol (PubChem CID 149308621) has the molecular formula C24H27ClO5 and a molecular weight of 430.93 g/mol. Its IUPAC name is (4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol.

Molecular Properties

Compound Name(4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol
PubChem CID149308621
Molecular FormulaC24H27ClO5
Molecular Weight430.93 g/mol
Exact Mass430.15
IUPAC Name(4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@@]4(C[C@H]4O)[C@@H](O)C4(CC4)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C24H27ClO5/c1-2-29-17-6-3-14(4-7-17)11-16-12-15(5-8-18(16)25)20-21(27)23(9-10-23)22(28)24(30-20)13-19(24)26/h3-8,12,19-22,26-28H,2,9-11,13H2,1H3/t19-,20+,21+,22+,24-/m1/s1
InChIKeyXYECZFBHELFLOH-XALOWKIYSA-N
XLogP3.41
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-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
(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
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
CID 126735493
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol
CID 138538410
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol?
The IUPAC name of (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) is (4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol.
What is the SMILES notation for (4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol?
The canonical SMILES for (4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol is CCOc1ccc(Cc2cc([C@@H]3O[C@@]4(C[C@H]4O)[C@@H](O)C4(CC4)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol?
The InChIKey is XYECZFBHELFLOH-XALOWKIYSA-N. The full InChI is InChI=1S/C24H27ClO5/c1-2-29-17-6-3-14(4-7-17)11-16-12-15(5-8-18(16)25)20-21(27)23(9-10-23)22(28)24(30-20)13-19(24)26/h3-8,12,19-22,26-28H,2,9-11,13H2,1H3/t19-,20+,21+,22+,24-/m1/s1.
What are the key properties of (4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol?
(4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol has a molecular weight of 430.93 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,9S,10R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-8-oxadispiro[2.1.25.33]decane-4,6,10-triol is sourced from PubChem (CID 149308621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).