(2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride

C15H8Cl4O6 — CID 101057066

IUPAC(2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride
SMILESO=C(Cl)[C@]12O[C@@]1(C(=O)Cl)[C@@H]1C3CC([C@@H]4[C@H]3[C@@]3(C(=O)Cl)O[C@@]43C(=O)Cl)[C@@H]12
InChIInChI=1S/C15H8Cl4O6/c16-8(20)12-4-2-1-3(6(4)14(12,24-12)10(18)22)7-5(2)13(9(17)21)15(7,25-13)11(19)23/h2-7H,1H2/t2?,3?,4-,5+,6+,7-,12-,13+,14+,15-
InChIKeyQYWQCRJNQPBCBW-LHRORBDZSA-N
MW426.04 g/mol
LogP1.21
Rot. Bonds4

About (2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride

(2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride (PubChem CID 101057066) has the molecular formula C15H8Cl4O6 and a molecular weight of 426.04 g/mol. Its IUPAC name is (2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride.

Molecular Properties

Compound Name(2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride
PubChem CID101057066
Molecular FormulaC15H8Cl4O6
Molecular Weight426.04 g/mol
Exact Mass423.91
IUPAC Name(2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride
SMILESO=C(Cl)[C@]12O[C@@]1(C(=O)Cl)[C@@H]1C3CC([C@@H]4[C@H]3[C@@]3(C(=O)Cl)O[C@@]43C(=O)Cl)[C@@H]12
InChIInChI=1S/C15H8Cl4O6/c16-8(20)12-4-2-1-3(6(4)14(12,24-12)10(18)22)7-5(2)13(9(17)21)15(7,25-13)11(19)23/h2-7H,1H2/t2?,3?,4-,5+,6+,7-,12-,13+,14+,15-
InChIKeyQYWQCRJNQPBCBW-LHRORBDZSA-N
XLogP1.21
TPSA93.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.04
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride?
The IUPAC name of (2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride (CID 101057066) is (2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride.
What is the SMILES notation for (2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride?
The canonical SMILES for (2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride is O=C(Cl)[C@]12O[C@@]1(C(=O)Cl)[C@@H]1C3CC([C@@H]4[C@H]3[C@@]3(C(=O)Cl)O[C@@]43C(=O)Cl)[C@@H]12.
What is the InChIKey of (2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride?
The InChIKey is QYWQCRJNQPBCBW-LHRORBDZSA-N. The full InChI is InChI=1S/C15H8Cl4O6/c16-8(20)12-4-2-1-3(6(4)14(12,24-12)10(18)22)7-5(2)13(9(17)21)15(7,25-13)11(19)23/h2-7H,1H2/t2?,3?,4-,5+,6+,7-,12-,13+,14+,15-.
What are the key properties of (2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride?
(2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride has a molecular weight of 426.04 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride is sourced from PubChem (CID 101057066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).