[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C19H28O6 — CID 58908024

IUPAC[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC12CCC(C(=O)OCC3COC(C4CCC5(C)OC5C4)O3)CC1O2
InChIInChI=1S/C19H28O6/c1-18-5-3-11(7-14(18)24-18)16(20)21-9-13-10-22-17(23-13)12-4-6-19(2)15(8-12)25-19/h11-15,17H,3-10H2,1-2H3
InChIKeyJAENUTDXJTZCDC-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.19
Rot. Bonds4

About [2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58908024) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58908024
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC12CCC(C(=O)OCC3COC(C4CCC5(C)OC5C4)O3)CC1O2
InChIInChI=1S/C19H28O6/c1-18-5-3-11(7-14(18)24-18)16(20)21-9-13-10-22-17(23-13)12-4-6-19(2)15(8-12)25-19/h11-15,17H,3-10H2,1-2H3
InChIKeyJAENUTDXJTZCDC-UHFFFAOYSA-N
XLogP2.19
TPSA69.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

1-O-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl] 3-O-[[(6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 2-methylpropanedioate
CID 89324584
amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159481810
[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
[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
2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol
CID 89274662
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703
1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 58908107
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58862985
3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735639
bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate
CID 23434861
7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143250428
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

Frequently Asked Questions

What is the IUPAC name of [2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 58908024) is [2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC12CCC(C(=O)OCC3COC(C4CCC5(C)OC5C4)O3)CC1O2.
What is the InChIKey of [2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is JAENUTDXJTZCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-18-5-3-11(7-14(18)24-18)16(20)21-9-13-10-22-17(23-13)12-4-6-19(2)15(8-12)25-19/h11-15,17H,3-10H2,1-2H3.
What are the key properties of [2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58908024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).