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

C19H28O6 — CID 89141397

IUPAC3-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
SMILESCC12CCC(COC(=O)CC(=O)OCC3CCC4(C)O[C@H]4C3)CC1O2
InChIInChI=1S/C19H28O6/c1-18-5-3-12(7-14(18)24-18)10-22-16(20)9-17(21)23-11-13-4-6-19(2)15(8-13)25-19/h12-15H,3-11H2,1-2H3/t12?,13?,14-,15?,18?,19?/m0/s1
InChIKeyBHFNCVVRYSJKNR-MUPAWHJISA-N
MW352.43 g/mol
LogP2.38
Rot. Bonds6

About 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

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 (PubChem CID 89141397) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID89141397
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name3-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
SMILESCC12CCC(COC(=O)CC(=O)OCC3CCC4(C)O[C@H]4C3)CC1O2
InChIInChI=1S/C19H28O6/c1-18-5-3-12(7-14(18)24-18)10-22-16(20)9-17(21)23-11-13-4-6-19(2)15(8-13)25-19/h12-15H,3-11H2,1-2H3/t12?,13?,14-,15?,18?,19?/m0/s1
InChIKeyBHFNCVVRYSJKNR-MUPAWHJISA-N
XLogP2.38
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC(COC(=O)CC(=O)OCC3CCC4(C)O[C@H]4C3)CC1O2.
What is the InChIKey of 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?
The InChIKey is BHFNCVVRYSJKNR-MUPAWHJISA-N. The full InChI is InChI=1S/C19H28O6/c1-18-5-3-12(7-14(18)24-18)10-22-16(20)9-17(21)23-11-13-4-6-19(2)15(8-13)25-19/h12-15H,3-11H2,1-2H3/t12?,13?,14-,15?,18?,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 352.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89141397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).