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

C23H25ClO7 — CID 163202753

IUPAC(1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESO[C@H]1[C@H](O)[C@H]2COC(c3ccc(Cl)c(Cc4ccc(O[C@H]5CCOC5)cc4)c3)(O2)[C@@H]1O
InChIInChI=1S/C23H25ClO7/c24-18-6-3-15(23-22(27)21(26)20(25)19(31-23)12-29-23)10-14(18)9-13-1-4-16(5-2-13)30-17-7-8-28-11-17/h1-6,10,17,19-22,25-27H,7-9,11-12H2/t17-,19+,20+,21-,22+,23?/m0/s1
InChIKeyIVFCHENAEMIEDX-RQPXCORLSA-N
MW448.90 g/mol
LogP1.76
Rot. Bonds5

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

(1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 163202753) has the molecular formula C23H25ClO7 and a molecular weight of 448.90 g/mol. Its IUPAC name is (1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name(1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID163202753
Molecular FormulaC23H25ClO7
Molecular Weight448.90 g/mol
Exact Mass448.13
IUPAC Name(1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESO[C@H]1[C@H](O)[C@H]2COC(c3ccc(Cl)c(Cc4ccc(O[C@H]5CCOC5)cc4)c3)(O2)[C@@H]1O
InChIInChI=1S/C23H25ClO7/c24-18-6-3-15(23-22(27)21(26)20(25)19(31-23)12-29-23)10-14(18)9-13-1-4-16(5-2-13)30-17-7-8-28-11-17/h1-6,10,17,19-22,25-27H,7-9,11-12H2/t17-,19+,20+,21-,22+,23?/m0/s1
InChIKeyIVFCHENAEMIEDX-RQPXCORLSA-N
XLogP1.76
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 58452231
(3S)-3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane
CID 118457980
3-[4-[(2-chloro-5-ethenylphenyl)methyl]phenoxy]oxolane
CID 175298744
3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane
CID 176995671
(3S)-3-[4-[(2-chlorophenyl)methyl]phenoxy]oxolane
CID 141288000
(3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane
CID 90128332
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
(3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol
CID 126639439
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol
CID 155905990
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
(2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol
CID 163761528

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of (1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 163202753) is (1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for (1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for (1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is O[C@H]1[C@H](O)[C@H]2COC(c3ccc(Cl)c(Cc4ccc(O[C@H]5CCOC5)cc4)c3)(O2)[C@@H]1O.
What is the InChIKey of (1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is IVFCHENAEMIEDX-RQPXCORLSA-N. The full InChI is InChI=1S/C23H25ClO7/c24-18-6-3-15(23-22(27)21(26)20(25)19(31-23)12-29-23)10-14(18)9-13-1-4-16(5-2-13)30-17-7-8-28-11-17/h1-6,10,17,19-22,25-27H,7-9,11-12H2/t17-,19+,20+,21-,22+,23?/m0/s1.
What are the key properties of (1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
(1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 448.90 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 163202753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).