(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C24H29ClO7 — CID 118377806

IUPAC(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCCOc1ccc(Cc2cc(C34OCC(C(C)(C)O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIInChI=1S/C24H29ClO7/c1-4-30-17-8-5-14(6-9-17)11-15-12-16(7-10-18(15)25)24-21(28)19(26)20(27)23(32-24,13-31-24)22(2,3)29/h5-10,12,19-21,26-29H,4,11,13H2,1-3H3/t19-,20-,21+,23?,24?/m0/s1
InChIKeyXUSQWZKKYAYEGG-PCDKKJMJSA-N
MW464.94 g/mol
LogP2.14
Rot. Bonds6

About (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 118377806) has the molecular formula C24H29ClO7 and a molecular weight of 464.94 g/mol. Its IUPAC name is (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID118377806
Molecular FormulaC24H29ClO7
Molecular Weight464.94 g/mol
Exact Mass464.16
IUPAC Name(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCCOc1ccc(Cc2cc(C34OCC(C(C)(C)O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIInChI=1S/C24H29ClO7/c1-4-30-17-8-5-14(6-9-17)11-15-12-16(7-10-18(15)25)24-21(28)19(26)20(27)23(32-24,13-31-24)22(2,3)29/h5-10,12,19-21,26-29H,4,11,13H2,1-3H3/t19-,20-,21+,23?,24?/m0/s1
InChIKeyXUSQWZKKYAYEGG-PCDKKJMJSA-N
XLogP2.14
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol with MolForge

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Related Compounds

1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate
CID 118377935
(1S,2S,3S,4S,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(1S,2S,3S,4R,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 159285886
(2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 140608278
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
CID 126752020
(2S,3S,4S,5R,6R)-6-[[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,4-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118752988
(1R,3S,4R,5S)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol
CID 144812919
(3R,4S,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,6-bis(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 155645905
(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 118458001
(1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 144747096
2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile
CID 46181808
(1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 118457969
(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 144812998

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 118377806) is (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is CCOc1ccc(Cc2cc(C34OCC(C(C)(C)O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1.
What is the InChIKey of (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is XUSQWZKKYAYEGG-PCDKKJMJSA-N. The full InChI is InChI=1S/C24H29ClO7/c1-4-30-17-8-5-14(6-9-17)11-15-12-16(7-10-18(15)25)24-21(28)19(26)20(27)23(32-24,13-31-24)22(2,3)29/h5-10,12,19-21,26-29H,4,11,13H2,1-3H3/t19-,20-,21+,23?,24?/m0/s1.
What are the key properties of (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 464.94 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 118377806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).