(1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol

C10H15ClO5 — CID 139552672

IUPAC(1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol
SMILESCO[C@@H]1C[C@H]2[C@H](O)[C@H](Cl)[C@@]3(O)CO[C@@H](O1)[C@@H]23
InChIInChI=1S/C10H15ClO5/c1-14-5-2-4-6-9(16-5)15-3-10(6,13)8(11)7(4)12/h4-9,12-13H,2-3H2,1H3/t4-,5+,6-,7+,8+,9+,10-/m1/s1
InChIKeyLEJFNTAYIXQPJP-RZQQICFFSA-N
MW250.68 g/mol
LogP-0.32
Rot. Bonds1

About (1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol

(1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol (PubChem CID 139552672) has the molecular formula C10H15ClO5 and a molecular weight of 250.68 g/mol. Its IUPAC name is (1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol.

Molecular Properties

Compound Name(1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol
PubChem CID139552672
Molecular FormulaC10H15ClO5
Molecular Weight250.68 g/mol
Exact Mass250.06
IUPAC Name(1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol
SMILESCO[C@@H]1C[C@H]2[C@H](O)[C@H](Cl)[C@@]3(O)CO[C@@H](O1)[C@@H]23
InChIInChI=1S/C10H15ClO5/c1-14-5-2-4-6-9(16-5)15-3-10(6,13)8(11)7(4)12/h4-9,12-13H,2-3H2,1H3/t4-,5+,6-,7+,8+,9+,10-/m1/s1
InChIKeyLEJFNTAYIXQPJP-RZQQICFFSA-N
XLogP-0.32
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol?
The IUPAC name of (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) is (1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol.
What is the SMILES notation for (1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol?
The canonical SMILES for (1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol is CO[C@@H]1C[C@H]2[C@H](O)[C@H](Cl)[C@@]3(O)CO[C@@H](O1)[C@@H]23.
What is the InChIKey of (1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol?
The InChIKey is LEJFNTAYIXQPJP-RZQQICFFSA-N. The full InChI is InChI=1S/C10H15ClO5/c1-14-5-2-4-6-9(16-5)15-3-10(6,13)8(11)7(4)12/h4-9,12-13H,2-3H2,1H3/t4-,5+,6-,7+,8+,9+,10-/m1/s1.
What are the key properties of (1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol?
(1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol has a molecular weight of 250.68 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6S,7R,9S,11S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol is sourced from PubChem (CID 139552672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).