(1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol

C9H13ClO4 — CID 11492263

IUPAC(1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol
SMILESO[C@@H]1C[C@@H]2C[C@@H](Cl)O[C@@H]3OC[C@@]1(O)[C@H]23
InChIInChI=1S/C9H13ClO4/c10-6-2-4-1-5(11)9(12)3-13-8(14-6)7(4)9/h4-8,11-12H,1-3H2/t4-,5-,6+,7-,8+,9+/m1/s1
InChIKeyXNCBYWDPTVQQQZ-ZLSXHNQQSA-N
MW220.65 g/mol
LogP0.06
Rot. Bonds

About (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol

(1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol (PubChem CID 11492263) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol.

Molecular Properties

Compound Name(1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol
PubChem CID11492263
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name(1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol
SMILESO[C@@H]1C[C@@H]2C[C@@H](Cl)O[C@@H]3OC[C@@]1(O)[C@H]23
InChIInChI=1S/C9H13ClO4/c10-6-2-4-1-5(11)9(12)3-13-8(14-6)7(4)9/h4-8,11-12H,1-3H2/t4-,5-,6+,7-,8+,9+/m1/s1
InChIKeyXNCBYWDPTVQQQZ-ZLSXHNQQSA-N
XLogP0.06
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol with MolForge

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Related Compounds

Rehmaglutin A
CID 5320903
Rehmaglutin D
CID 5320906
(1R,4S,5S,6S,7R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5,6-triol
CID 16082029
(1S,4S,5R,6S,7R,9S,11S)-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5,6-triol
CID 14413755
Kankanoside C
CID 11668480
(1S,4S,5R,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol
CID 14413748
(2aS,4abeta,7abeta,7bbeta)-Octahydro-3alpha-chloro-2H-1,7-dioxacyclopenta[cd]indene-2abeta,4beta-diol
CID 14413753
2,10-Dioxatricyclo[5.3.1.04,11]undecane-4,5,6-triol
CID 14413758
2,10-Dioxatricyclo[5.3.1.04,11]undecane-4,5-diol
CID 74951122
5-Chloro-2,10-dioxatricyclo[5.3.1.04,11]undecan-4-ol
CID 74951123
(1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol
CID 139552672
(1R,4S,5R,6S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol
CID 102025687

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol?
The IUPAC name of (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol (CID 11492263) is (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol.
What is the SMILES notation for (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol?
The canonical SMILES for (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol is O[C@@H]1C[C@@H]2C[C@@H](Cl)O[C@@H]3OC[C@@]1(O)[C@H]23.
What is the InChIKey of (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol?
The InChIKey is XNCBYWDPTVQQQZ-ZLSXHNQQSA-N. The full InChI is InChI=1S/C9H13ClO4/c10-6-2-4-1-5(11)9(12)3-13-8(14-6)7(4)9/h4-8,11-12H,1-3H2/t4-,5-,6+,7-,8+,9+/m1/s1.
What are the key properties of (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol?
(1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol has a molecular weight of 220.65 g/mol, XLogP of 0.06, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol is sourced from PubChem (CID 11492263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).