ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate

C17H26O6 — CID 139095358

IUPACditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CC[C@]2(C)OC(=O)[C@H]12
InChIInChI=1S/C17H26O6/c1-14(2,3)22-12(19)17(13(20)23-15(4,5)6)9-8-16(7)10(17)11(18)21-16/h10H,8-9H2,1-7H3/t10-,16-/m0/s1
InChIKeyFSTBQDQQZWWBOO-QFYYESIMSA-N
MW326.39 g/mol
LogP2.38
Rot. Bonds2

About ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate

ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate (PubChem CID 139095358) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
PubChem CID139095358
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Nameditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CC[C@]2(C)OC(=O)[C@H]12
InChIInChI=1S/C17H26O6/c1-14(2,3)22-12(19)17(13(20)23-15(4,5)6)9-8-16(7)10(17)11(18)21-16/h10H,8-9H2,1-7H3/t10-,16-/m0/s1
InChIKeyFSTBQDQQZWWBOO-QFYYESIMSA-N
XLogP2.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
CID 15498799
2-Ethyl 3,3-dimethyl (1R,2R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
CID 71730000
Dimethyl 2a-methyl-1-oxohexahydro-1H,4H-pentaleno[1,6a-b]oxete-4,4-dicarboxylate
CID 71730002
Dimethyl 2-oxohexahydro-2H-indeno[7a,1-b]oxete-4,4(4aH)-dicarboxylate
CID 71730003
Dimethyl 2,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730012
Dimethy 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
Methyl 3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
Dimethyl (1S,5R)-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730018
2-Ethyl 3,3-dimethyl (1S,2S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
CID 71730023
Di-tert-butyl 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730025
Dimethyl 1,2,5-trimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730027
Dimethyl 4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730029

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
The IUPAC name of ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate (CID 139095358) is ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
The canonical SMILES for ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate is CC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CC[C@]2(C)OC(=O)[C@H]12.
What is the InChIKey of ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
The InChIKey is FSTBQDQQZWWBOO-QFYYESIMSA-N. The full InChI is InChI=1S/C17H26O6/c1-14(2,3)22-12(19)17(13(20)23-15(4,5)6)9-8-16(7)10(17)11(18)21-16/h10H,8-9H2,1-7H3/t10-,16-/m0/s1.
What are the key properties of ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1R,5S)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate is sourced from PubChem (CID 139095358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).