benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate

C16H18O4 — CID 54429052

IUPACbenzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate
SMILESCC1(C)C2OC(C=O)C(C(=O)OCc3ccccc3)C21
InChIInChI=1S/C16H18O4/c1-16(2)13-12(11(8-17)20-14(13)16)15(18)19-9-10-6-4-3-5-7-10/h3-8,11-14H,9H2,1-2H3
InChIKeyFKWBPIMHMSGWKK-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.97
Rot. Bonds4

About benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate

benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate (PubChem CID 54429052) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate
PubChem CID54429052
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namebenzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate
SMILESCC1(C)C2OC(C=O)C(C(=O)OCc3ccccc3)C21
InChIInChI=1S/C16H18O4/c1-16(2)13-12(11(8-17)20-14(13)16)15(18)19-9-10-6-4-3-5-7-10/h3-8,11-14H,9H2,1-2H3
InChIKeyFKWBPIMHMSGWKK-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
CID 118037345
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134979924
3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate
CID 58431276
dibenzyl 1,3,4-oxadiazolidine-2,5-dicarboxylate
CID 166712789
dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102110796
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188

Frequently Asked Questions

What is the IUPAC name of benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate?
The IUPAC name of benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate (CID 54429052) is benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate.
What is the SMILES notation for benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate?
The canonical SMILES for benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate is CC1(C)C2OC(C=O)C(C(=O)OCc3ccccc3)C21.
What is the InChIKey of benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate?
The InChIKey is FKWBPIMHMSGWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-16(2)13-12(11(8-17)20-14(13)16)15(18)19-9-10-6-4-3-5-7-10/h3-8,11-14H,9H2,1-2H3.
What are the key properties of benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate?
benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate is sourced from PubChem (CID 54429052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).