benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate

C16H20O4 — CID 170055279

IUPACbenzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
SMILESCC1(C)OCC2C(CC2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C16H20O4/c1-16(2)19-10-13-12(8-14(13)20-16)15(17)18-9-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3
InChIKeyYKYCANNOZSKAQY-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.52
Rot. Bonds3

About benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate

benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate (PubChem CID 170055279) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
PubChem CID170055279
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namebenzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
SMILESCC1(C)OCC2C(CC2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C16H20O4/c1-16(2)19-10-13-12(8-14(13)20-16)15(17)18-9-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3
InChIKeyYKYCANNOZSKAQY-UHFFFAOYSA-N
XLogP2.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 5255538
benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 15977501
benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl N-[(3aS,7S,8aS)-5-hydroxy-2,2-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxol-7-yl]carbamate
CID 10314893
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate
CID 54377575

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate?
The IUPAC name of benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate (CID 170055279) is benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate.
What is the SMILES notation for benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate?
The canonical SMILES for benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate is CC1(C)OCC2C(CC2C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate?
The InChIKey is YKYCANNOZSKAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(2)19-10-13-12(8-14(13)20-16)15(17)18-9-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3.
What are the key properties of benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate?
benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 170055279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).