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

C22H25ClO6 — CID 141478730

IUPAC(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCOc1ccc(Cc2cc([C@]34C[C@](CO)(CO3)[C@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO6/c1-28-16-5-2-13(3-6-16)8-14-9-15(4-7-17(14)23)22-10-21(11-24,12-29-22)19(26)18(25)20(22)27/h2-7,9,18-20,24-27H,8,10-12H2,1H3/t18-,19+,20+,21-,22-/m0/s1
InChIKeyMZZJFJZCDOQXFA-MNVIUDHYSA-N
MW420.89 g/mol
LogP1.63
Rot. Bonds5

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

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 141478730) has the molecular formula C22H25ClO6 and a molecular weight of 420.89 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[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-oxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID141478730
Molecular FormulaC22H25ClO6
Molecular Weight420.89 g/mol
Exact Mass420.13
IUPAC Name(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCOc1ccc(Cc2cc([C@]34C[C@](CO)(CO3)[C@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO6/c1-28-16-5-2-13(3-6-16)8-14-9-15(4-7-17(14)23)22-10-21(11-24,12-29-22)19(26)18(25)20(22)27/h2-7,9,18-20,24-27H,8,10-12H2,1H3/t18-,19+,20+,21-,22-/m0/s1
InChIKeyMZZJFJZCDOQXFA-MNVIUDHYSA-N
XLogP1.63
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-(difluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol
CID 141478725
(1S,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol
CID 86279668
1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 163727935
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59278949
(3R,4S,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,6-bis(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 155645905
5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 75164909
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 89451474
(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
(1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol
CID 126639262
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 89451599
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
CID 126752020

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-oxabicyclo[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-oxabicyclo[3.2.1]octane-2,3,4-triol (CID 141478730) is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[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-oxabicyclo[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-oxabicyclo[3.2.1]octane-2,3,4-triol is COc1ccc(Cc2cc([C@]34C[C@](CO)(CO3)[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-oxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is MZZJFJZCDOQXFA-MNVIUDHYSA-N. The full InChI is InChI=1S/C22H25ClO6/c1-28-16-5-2-13(3-6-16)8-14-9-15(4-7-17(14)23)22-10-21(11-24,12-29-22)19(26)18(25)20(22)27/h2-7,9,18-20,24-27H,8,10-12H2,1H3/t18-,19+,20+,21-,22-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol?
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 420.89 g/mol, XLogP of 1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 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-oxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 141478730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).