ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

C16H26O5 — CID 10924504

IUPACditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@H]2O[C@@H]2C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26O5/c1-15(2,3)20-13(17)9-7-11-12(19-11)8-10(9)14(18)21-16(4,5)6/h9-12H,7-8H2,1-6H3/t9-,10-,11+,12+/m0/s1
InChIKeyNCBIWVAAAWSMLG-NNYUYHANSA-N
MW298.38 g/mol
LogP2.46
Rot. Bonds2

About ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 10924504) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID10924504
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Nameditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@H]2O[C@@H]2C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26O5/c1-15(2,3)20-13(17)9-7-11-12(19-11)8-10(9)14(18)21-16(4,5)6/h9-12H,7-8H2,1-6H3/t9-,10-,11+,12+/m0/s1
InChIKeyNCBIWVAAAWSMLG-NNYUYHANSA-N
XLogP2.46
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 118566012
tritert-butyl cyclohexane-1,2,4-tricarboxylate
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tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate
CID 91248015
tert-butyl 2-ethylcyclopropane-1-carboxylate
CID 58558860
tert-butyl 2-formylcyclobutane-1-carboxylate
CID 165438429
tert-butyl 2-ethenylcyclopropane-1-carboxylate
CID 14140138
tert-butyl 2-(methylamino)cyclopropane-1-carboxylate
CID 156544485
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate
CID 155978160
trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate
CID 146082431
trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate
CID 6708790
tert-butyl 4-hydroxyoxolane-3-carboxylate
CID 11412816

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 10924504) is ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is CC(C)(C)OC(=O)[C@H]1C[C@H]2O[C@@H]2C[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is NCBIWVAAAWSMLG-NNYUYHANSA-N. The full InChI is InChI=1S/C16H26O5/c1-15(2,3)20-13(17)9-7-11-12(19-11)8-10(9)14(18)21-16(4,5)6/h9-12H,7-8H2,1-6H3/t9-,10-,11+,12+/m0/s1.
What are the key properties of ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 298.38 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 10924504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).