(1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane

C13H21ClO5 — CID 44573140

IUPAC(1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane
SMILESCO[C@H]1[C@H](Cl)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H21ClO5/c1-12(2)16-8-6(14)7(15-5)9-11(10(8)18-12)19-13(3,4)17-9/h6-11H,1-5H3/t6-,7-,8+,9+,10+,11+/m0/s1
InChIKeyNDMLPFGISIJEOY-HGQQYVGVSA-N
MW292.76 g/mol
LogP1.66
Rot. Bonds1

About (1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane

(1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 44573140) has the molecular formula C13H21ClO5 and a molecular weight of 292.76 g/mol. Its IUPAC name is (1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane
PubChem CID44573140
Molecular FormulaC13H21ClO5
Molecular Weight292.76 g/mol
Exact Mass292.11
IUPAC Name(1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane
SMILESCO[C@H]1[C@H](Cl)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H21ClO5/c1-12(2)16-8-6(14)7(15-5)9-11(10(8)18-12)19-13(3,4)17-9/h6-11H,1-5H3/t6-,7-,8+,9+,10+,11+/m0/s1
InChIKeyNDMLPFGISIJEOY-HGQQYVGVSA-N
XLogP1.66
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane (CID 44573140) is (1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane is CO[C@H]1[C@H](Cl)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is NDMLPFGISIJEOY-HGQQYVGVSA-N. The full InChI is InChI=1S/C13H21ClO5/c1-12(2)16-8-6(14)7(15-5)9-11(10(8)18-12)19-13(3,4)17-9/h6-11H,1-5H3/t6-,7-,8+,9+,10+,11+/m0/s1.
What are the key properties of (1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane?
(1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 292.76 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 44573140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).