trans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate

C20H20O4 — CID 7655129

IUPACtrans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)(c2ccccc2)[C@@]1(C)C(=O)OC
InChIInChI=1S/C20H20O4/c1-19(18(22)24-3)16(17(21)23-2)20(19,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3/t16-,19+/m0/s1
InChIKeyKZGQQRCNNNCTHF-QFBILLFUSA-N
MW324.38 g/mol
LogP2.95
Rot. Bonds4

About trans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate

trans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate (PubChem CID 7655129) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is trans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate
PubChem CID7655129
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Nametrans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)(c2ccccc2)[C@@]1(C)C(=O)OC
InChIInChI=1S/C20H20O4/c1-19(18(22)24-3)16(17(21)23-2)20(19,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3/t16-,19+/m0/s1
InChIKeyKZGQQRCNNNCTHF-QFBILLFUSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate?
The IUPAC name of trans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate (CID 7655129) is trans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate.
What is the SMILES notation for trans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate?
The canonical SMILES for trans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate is COC(=O)[C@@H]1C(c2ccccc2)(c2ccccc2)[C@@]1(C)C(=O)OC.
What is the InChIKey of trans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate?
The InChIKey is KZGQQRCNNNCTHF-QFBILLFUSA-N. The full InChI is InChI=1S/C20H20O4/c1-19(18(22)24-3)16(17(21)23-2)20(19,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3/t16-,19+/m0/s1.
What are the key properties of trans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate?
trans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate has a molecular weight of 324.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (1S,2R)-1-methyl-3,3-diphenylcyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 7655129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).