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

C20H21ClO7 — CID 67153906

IUPAC(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESOC[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc(O)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C20H21ClO7/c21-15-6-3-13(8-12(15)7-11-1-4-14(23)5-2-11)20-18(26)16(24)17(25)19(9-22,28-20)10-27-20/h1-6,8,16-18,22-26H,7,9-10H2/t16-,17-,18+,19-,20-/m0/s1
InChIKeyUHORDSFKUFJGMW-KNJMJIDISA-N
MW408.83 g/mol
LogP0.66
Rot. Bonds4

About (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-hydroxyphenyl)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-hydroxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 67153906) has the molecular formula C20H21ClO7 and a molecular weight of 408.83 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-hydroxyphenyl)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-hydroxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID67153906
Molecular FormulaC20H21ClO7
Molecular Weight408.83 g/mol
Exact Mass408.10
IUPAC Name(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESOC[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc(O)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C20H21ClO7/c21-15-6-3-13(8-12(15)7-11-1-4-14(23)5-2-11)20-18(26)16(24)17(25)19(9-22,28-20)10-27-20/h1-6,8,16-18,22-26H,7,9-10H2/t16-,17-,18+,19-,20-/m0/s1
InChIKeyUHORDSFKUFJGMW-KNJMJIDISA-N
XLogP0.66
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.83
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 67153906) is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is OC[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc(O)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O.
What is the InChIKey of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is UHORDSFKUFJGMW-KNJMJIDISA-N. The full InChI is InChI=1S/C20H21ClO7/c21-15-6-3-13(8-12(15)7-11-1-4-14(23)5-2-11)20-18(26)16(24)17(25)19(9-22,28-20)10-27-20/h1-6,8,16-18,22-26H,7,9-10H2/t16-,17-,18+,19-,20-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-hydroxyphenyl)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-hydroxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 408.83 g/mol, XLogP of 0.66, 4 rotatable bonds, 5 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-hydroxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 67153906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).