(1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one

C15H24O6 — CID 10357439

IUPAC(1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one
SMILESCCOC(C)O[C@H]1O[C@@H]2CCC(=O)[C@@H]2[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H24O6/c1-5-17-8(2)18-14-13-12(20-15(3,4)21-13)11-9(16)6-7-10(11)19-14/h8,10-14H,5-7H2,1-4H3/t8?,10-,11+,12+,13+,14+/m1/s1
InChIKeyURSYMZSYFINBHB-FWUGFNRVSA-N
MW300.35 g/mol
LogP1.61
Rot. Bonds4

About (1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one

(1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one (PubChem CID 10357439) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is (1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one.

Molecular Properties

Compound Name(1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one
PubChem CID10357439
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one
SMILESCCOC(C)O[C@H]1O[C@@H]2CCC(=O)[C@@H]2[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H24O6/c1-5-17-8(2)18-14-13-12(20-15(3,4)21-13)11-9(16)6-7-10(11)19-14/h8,10-14H,5-7H2,1-4H3/t8?,10-,11+,12+,13+,14+/m1/s1
InChIKeyURSYMZSYFINBHB-FWUGFNRVSA-N
XLogP1.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one with MolForge

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Related Compounds

3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one
CID 162409400
2-methyl-1-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-one
CID 14486822
2,2,7-Trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 59716398
2-ethoxy-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-one
CID 140355049

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one?
The IUPAC name of (1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one (CID 10357439) is (1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one.
What is the SMILES notation for (1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one?
The canonical SMILES for (1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one is CCOC(C)O[C@H]1O[C@@H]2CCC(=O)[C@@H]2[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one?
The InChIKey is URSYMZSYFINBHB-FWUGFNRVSA-N. The full InChI is InChI=1S/C15H24O6/c1-5-17-8(2)18-14-13-12(20-15(3,4)21-13)11-9(16)6-7-10(11)19-14/h8,10-14H,5-7H2,1-4H3/t8?,10-,11+,12+,13+,14+/m1/s1.
What are the key properties of (1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one?
(1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one has a molecular weight of 300.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one is sourced from PubChem (CID 10357439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).