(1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol

C13H15ClO4 — CID 57024548

IUPAC(1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
SMILESO[C@@H]1[C@@H]2OC[C@@H](O2)[C@](O)(Cc2ccccc2)[C@@H]1Cl
InChIInChI=1S/C13H15ClO4/c14-11-10(15)12-17-7-9(18-12)13(11,16)6-8-4-2-1-3-5-8/h1-5,9-12,15-16H,6-7H2/t9-,10+,11-,12-,13-/m1/s1
InChIKeyNNZXZGTWCQHNIL-NZEXEKPDSA-N
MW270.71 g/mol
LogP0.68
Rot. Bonds2

About (1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol

(1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol (PubChem CID 57024548) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is (1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol.

Molecular Properties

Compound Name(1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
PubChem CID57024548
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name(1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
SMILESO[C@@H]1[C@@H]2OC[C@@H](O2)[C@](O)(Cc2ccccc2)[C@@H]1Cl
InChIInChI=1S/C13H15ClO4/c14-11-10(15)12-17-7-9(18-12)13(11,16)6-8-4-2-1-3-5-8/h1-5,9-12,15-16H,6-7H2/t9-,10+,11-,12-,13-/m1/s1
InChIKeyNNZXZGTWCQHNIL-NZEXEKPDSA-N
XLogP0.68
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol with MolForge

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Related Compounds

bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate
CID 139077583
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CID 174840135
(2S,3R,4R,5S,6R)-5-benzyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 57206104
(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10880183
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
(3R,4S,5S,6R)-4-benzyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 163366047
(2R,3R,4S,5S,6S)-3-benzyl-2-bromo-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]oxane-3,4,5-triol
CID 57220767
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(2S,3S,4R,5S)-6-amino-6-benzyl-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141389802
(2S,3S,4R,5S,6R)-5-benzyl-6-(hydroxymethyl)-3-phenylmethoxyoxane-2,4,5-triol
CID 91215781
(2R,3S,4R,5S,6S)-3-benzyl-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 70189046
2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid
CID 155068975

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol?
The IUPAC name of (1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol (CID 57024548) is (1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol.
What is the SMILES notation for (1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol?
The canonical SMILES for (1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol is O[C@@H]1[C@@H]2OC[C@@H](O2)[C@](O)(Cc2ccccc2)[C@@H]1Cl.
What is the InChIKey of (1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol?
The InChIKey is NNZXZGTWCQHNIL-NZEXEKPDSA-N. The full InChI is InChI=1S/C13H15ClO4/c14-11-10(15)12-17-7-9(18-12)13(11,16)6-8-4-2-1-3-5-8/h1-5,9-12,15-16H,6-7H2/t9-,10+,11-,12-,13-/m1/s1.
What are the key properties of (1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol?
(1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol has a molecular weight of 270.71 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol is sourced from PubChem (CID 57024548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).