[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C41H62O12 — CID 159029949

IUPAC[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(COC(=O)C1CCC2(C)OC2C1)COC(=O)C1CCC2(C)OC2C1.CC(CCOC(=O)C1CCC2(C)OC2C1)OC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C21H32O6.C20H30O6/c1-19(2,11-24-17(22)13-5-7-20(3)15(9-13)26-20)12-25-18(23)14-6-8-21(4)16(10-14)27-21;1-12(24-18(22)14-5-8-20(3)16(11-14)26-20)6-9-23-17(21)13-4-7-19(2)15(10-13)25-19/h13-16H,5-12H2,1-4H3;12-16H,4-11H2,1-3H3
InChIKeyJUTIJCXCNOPNSJ-UHFFFAOYSA-N
MW746.93 g/mol
LogP5.78
Rot. Bonds12

About [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 159029949) has the molecular formula C41H62O12 and a molecular weight of 746.93 g/mol. Its IUPAC name is [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID159029949
Molecular FormulaC41H62O12
Molecular Weight746.93 g/mol
Exact Mass746.42
IUPAC Name[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(COC(=O)C1CCC2(C)OC2C1)COC(=O)C1CCC2(C)OC2C1.CC(CCOC(=O)C1CCC2(C)OC2C1)OC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C21H32O6.C20H30O6/c1-19(2,11-24-17(22)13-5-7-20(3)15(9-13)26-20)12-25-18(23)14-6-8-21(4)16(10-14)27-21;1-12(24-18(22)14-5-8-20(3)16(11-14)26-20)6-9-23-17(21)13-4-7-19(2)15(10-13)25-19/h13-16H,5-12H2,1-4H3;12-16H,4-11H2,1-3H3
InChIKeyJUTIJCXCNOPNSJ-UHFFFAOYSA-N
XLogP5.78
TPSA155.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.93
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

[2,2-dimethyl-3-[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89333800
3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735639
[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58908073
3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59364591
[3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143260690
7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143250428
[2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143507692
[4,4-dimethyl-2-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 141442111
2-[4-(2,3-dimethyloxiran-2-yl)-2-methylbutanoyl]oxyethyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89046642
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703
[2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89347831
amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159481810

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 159029949) is [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(COC(=O)C1CCC2(C)OC2C1)COC(=O)C1CCC2(C)OC2C1.CC(CCOC(=O)C1CCC2(C)OC2C1)OC(=O)C1CCC2(C)OC2C1.
What is the InChIKey of [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is JUTIJCXCNOPNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6.C20H30O6/c1-19(2,11-24-17(22)13-5-7-20(3)15(9-13)26-20)12-25-18(23)14-6-8-21(4)16(10-14)27-21;1-12(24-18(22)14-5-8-20(3)16(11-14)26-20)6-9-23-17(21)13-4-7-19(2)15(10-13)25-19/h13-16H,5-12H2,1-4H3;12-16H,4-11H2,1-3H3.
What are the key properties of [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 746.93 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 159029949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).