(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate

C20H30O5 — CID 143221226

IUPAC(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
SMILESCC12CCC(CCC(=O)CC(=O)OCC3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C20H30O5/c1-19-7-5-13(9-16(19)24-19)3-4-15(21)11-18(22)23-12-14-6-8-20(2)17(10-14)25-20/h13-14,16-17H,3-12H2,1-2H3
InChIKeyLDVAWQWUSHITRM-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.18
Rot. Bonds7

About (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate

(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate (PubChem CID 143221226) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate.

Molecular Properties

Compound Name(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
PubChem CID143221226
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
SMILESCC12CCC(CCC(=O)CC(=O)OCC3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C20H30O5/c1-19-7-5-13(9-16(19)24-19)3-4-15(21)11-18(22)23-12-14-6-8-20(2)17(10-14)25-20/h13-14,16-17H,3-12H2,1-2H3
InChIKeyLDVAWQWUSHITRM-UHFFFAOYSA-N
XLogP3.18
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-[[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 1-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] propanedioate
CID 89141397
bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
CID 58908108
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
CID 58654293
N,N-diethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanamide
CID 59720788
6-methyl-N-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 89059492
(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate
CID 58980578
1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59720790
4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 89288711
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
ethyl 1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methylcarbamoyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59364608
(6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 89244231

Frequently Asked Questions

What is the IUPAC name of (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate?
The IUPAC name of (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate (CID 143221226) is (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate.
What is the SMILES notation for (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate?
The canonical SMILES for (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate is CC12CCC(CCC(=O)CC(=O)OCC3CCC4(C)OC4C3)CC1O2.
What is the InChIKey of (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate?
The InChIKey is LDVAWQWUSHITRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-19-7-5-13(9-16(19)24-19)3-4-15(21)11-18(22)23-12-14-6-8-20(2)17(10-14)25-20/h13-14,16-17H,3-12H2,1-2H3.
What are the key properties of (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate?
(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate has a molecular weight of 350.46 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate is sourced from PubChem (CID 143221226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).