benzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate

C21H22O5 — CID 11462359

IUPACbenzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
SMILESCC(C)[C@@]1(C(=O)OCc2ccccc2)OC(=O)[C@@H](Cc2ccccc2)O1
InChIInChI=1S/C21H22O5/c1-15(2)21(20(23)24-14-17-11-7-4-8-12-17)25-18(19(22)26-21)13-16-9-5-3-6-10-16/h3-12,15,18H,13-14H2,1-2H3/t18-,21+/m1/s1
InChIKeyBMMDFVYBJTUCNO-NQIIRXRSSA-N
MW354.40 g/mol
LogP3.27
Rot. Bonds6

About benzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate

benzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate (PubChem CID 11462359) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is benzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
PubChem CID11462359
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namebenzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
SMILESCC(C)[C@@]1(C(=O)OCc2ccccc2)OC(=O)[C@@H](Cc2ccccc2)O1
InChIInChI=1S/C21H22O5/c1-15(2)21(20(23)24-14-17-11-7-4-8-12-17)25-18(19(22)26-21)13-16-9-5-3-6-10-16/h3-12,15,18H,13-14H2,1-2H3/t18-,21+/m1/s1
InChIKeyBMMDFVYBJTUCNO-NQIIRXRSSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Propylene glycol dibenzoate
CID 517637
Ethoxydiphenylacetic acid
CID 24119
2-(2-(Benzoyloxy)propoxy)-1-propanol 1-benzoate
CID 89272
(+)-O-Acetyl-L-mandelic Acid
CID 6923379
O-Acetylmandelic acid
CID 225215
Dibenzyl sebacate
CID 8790
Dibenzyl azelate
CID 74734
Octanedioic acid, 1,8-bis(phenylmethyl) ester
CID 170648
Methyl 2-methoxy-2-phenylacetate
CID 344720
(R)-2-acetoxy-2-phenylacetic acid
CID 2733814
PPG-3 benzyl ether myristate
CID 139033530

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate (CID 11462359) is benzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate is CC(C)[C@@]1(C(=O)OCc2ccccc2)OC(=O)[C@@H](Cc2ccccc2)O1.
What is the InChIKey of benzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate?
The InChIKey is BMMDFVYBJTUCNO-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H22O5/c1-15(2)21(20(23)24-14-17-11-7-4-8-12-17)25-18(19(22)26-21)13-16-9-5-3-6-10-16/h3-12,15,18H,13-14H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate?
benzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 11462359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).