(1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol

C9H13ClO5 — CID 102025687

IUPAC(1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol
SMILESO[C@@H]1[C@@H](Cl)[C@@]2(O)CO[C@H]3OCC[C@]1(O)[C@H]32
InChIInChI=1S/C9H13ClO5/c10-5-6(11)8(12)1-2-14-7-4(8)9(5,13)3-15-7/h4-7,11-13H,1-3H2/t4-,5+,6+,7+,8-,9+/m0/s1
InChIKeyNVZJTJSPSPQHCW-BARZSYDPSA-N
MW236.65 g/mol
LogP-1.18
Rot. Bonds

About (1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol

(1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol (PubChem CID 102025687) has the molecular formula C9H13ClO5 and a molecular weight of 236.65 g/mol. Its IUPAC name is (1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol.

Molecular Properties

Compound Name(1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol
PubChem CID102025687
Molecular FormulaC9H13ClO5
Molecular Weight236.65 g/mol
Exact Mass236.05
IUPAC Name(1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol
SMILESO[C@@H]1[C@@H](Cl)[C@@]2(O)CO[C@H]3OCC[C@]1(O)[C@H]32
InChIInChI=1S/C9H13ClO5/c10-5-6(11)8(12)1-2-14-7-4(8)9(5,13)3-15-7/h4-7,11-13H,1-3H2/t4-,5+,6+,7+,8-,9+/m0/s1
InChIKeyNVZJTJSPSPQHCW-BARZSYDPSA-N
XLogP-1.18
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol?
The IUPAC name of (1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol (CID 102025687) is (1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol.
What is the SMILES notation for (1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol?
The canonical SMILES for (1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol is O[C@@H]1[C@@H](Cl)[C@@]2(O)CO[C@H]3OCC[C@]1(O)[C@H]32.
What is the InChIKey of (1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol?
The InChIKey is NVZJTJSPSPQHCW-BARZSYDPSA-N. The full InChI is InChI=1S/C9H13ClO5/c10-5-6(11)8(12)1-2-14-7-4(8)9(5,13)3-15-7/h4-7,11-13H,1-3H2/t4-,5+,6+,7+,8-,9+/m0/s1.
What are the key properties of (1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol?
(1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol has a molecular weight of 236.65 g/mol, XLogP of -1.18, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol is sourced from PubChem (CID 102025687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).