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

C21H23ClO7 — CID 52952725

IUPAC(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIInChI=1S/C21H23ClO7/c1-27-15-5-2-12(3-6-15)8-13-9-14(4-7-16(13)22)21-19(26)17(24)18(25)20(10-23,29-21)11-28-21/h2-7,9,17-19,23-26H,8,10-11H2,1H3/t17-,18-,19+,20-,21-/m0/s1
InChIKeyRJTVHYMNUOKZQZ-WHZJULEDSA-N
MW422.86 g/mol
LogP0.97
Rot. Bonds5

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

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 52952725) has the molecular formula C21H23ClO7 and a molecular weight of 422.86 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID52952725
Molecular FormulaC21H23ClO7
Molecular Weight422.86 g/mol
Exact Mass422.11
IUPAC Name(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIInChI=1S/C21H23ClO7/c1-27-15-5-2-12(3-6-15)8-13-9-14(4-7-16(13)22)21-19(26)17(24)18(25)20(10-23,29-21)11-28-21/h2-7,9,17-19,23-26H,8,10-11H2,1H3/t17-,18-,19+,20-,21-/m0/s1
InChIKeyRJTVHYMNUOKZQZ-WHZJULEDSA-N
XLogP0.97
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 52952725) is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1.
What is the InChIKey of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is RJTVHYMNUOKZQZ-WHZJULEDSA-N. The full InChI is InChI=1S/C21H23ClO7/c1-27-15-5-2-12(3-6-15)8-13-9-14(4-7-16(13)22)21-19(26)17(24)18(25)20(10-23,29-21)11-28-21/h2-7,9,17-19,23-26H,8,10-11H2,1H3/t17-,18-,19+,20-,21-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 422.86 g/mol, XLogP of 0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 52952725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).