(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol

C26H31ClO5 — CID 11698274

IUPAC(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol
SMILESCC(C)Oc1ccc(Cc2cc([C@@H]3OC(=C4CCCC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C26H31ClO5/c1-15(2)31-20-10-7-16(8-11-20)13-19-14-18(9-12-21(19)27)26-24(30)22(28)23(29)25(32-26)17-5-3-4-6-17/h7-12,14-15,22-24,26,28-30H,3-6,13H2,1-2H3/t22-,23-,24+,26-/m0/s1
InChIKeyFXSXIZHWFLCSJD-SRNFOCHHSA-N
MW458.98 g/mol
LogP4.70
Rot. Bonds5

About (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol

(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol (PubChem CID 11698274) has the molecular formula C26H31ClO5 and a molecular weight of 458.98 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol
PubChem CID11698274
Molecular FormulaC26H31ClO5
Molecular Weight458.98 g/mol
Exact Mass458.19
IUPAC Name(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol
SMILESCC(C)Oc1ccc(Cc2cc([C@@H]3OC(=C4CCCC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C26H31ClO5/c1-15(2)31-20-10-7-16(8-11-20)13-19-14-18(9-12-21(19)27)26-24(30)22(28)23(29)25(32-26)17-5-3-4-6-17/h7-12,14-15,22-24,26,28-30H,3-6,13H2,1-2H3/t22-,23-,24+,26-/m0/s1
InChIKeyFXSXIZHWFLCSJD-SRNFOCHHSA-N
XLogP4.70
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol
CID 11531542
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol
CID 58587547
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol
CID 173047425
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 58587549
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 59738436
(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 58592575
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 91527050
(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
(3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol
CID 144637146
(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-propan-2-yloxyphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 59346346

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol (CID 11698274) is (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol is CC(C)Oc1ccc(Cc2cc([C@@H]3OC(=C4CCCC4)[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-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol?
The InChIKey is FXSXIZHWFLCSJD-SRNFOCHHSA-N. The full InChI is InChI=1S/C26H31ClO5/c1-15(2)31-20-10-7-16(8-11-20)13-19-14-18(9-12-21(19)27)26-24(30)22(28)23(29)25(32-26)17-5-3-4-6-17/h7-12,14-15,22-24,26,28-30H,3-6,13H2,1-2H3/t22-,23-,24+,26-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol?
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol has a molecular weight of 458.98 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol is sourced from PubChem (CID 11698274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).