carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate

C30H38O8 — CID 161093446

IUPACcarbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1COCc1ccccc1.CCOC(=O)[C@]1(C)C[C@@H]1COCc1ccccc1.O=C=O
InChIInChI=1S/C15H20O3.C14H18O3.CO2/c1-3-18-14(16)15(2)9-13(15)11-17-10-12-7-5-4-6-8-12;1-2-17-14(15)13-8-12(13)10-16-9-11-6-4-3-5-7-11;2-1-3/h4-8,13H,3,9-11H2,1-2H3;3-7,12-13H,2,8-10H2,1H3;/t13-,15-;12-,13-;/m11./s1
InChIKeyUHMASHJPPOUWCO-PYNQWHNUSA-N
MW526.63 g/mol
LogP4.61
Rot. Bonds12

About carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate

carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate (PubChem CID 161093446) has the molecular formula C30H38O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
PubChem CID161093446
Molecular FormulaC30H38O8
Molecular Weight526.63 g/mol
Exact Mass526.26
IUPAC Namecarbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1COCc1ccccc1.CCOC(=O)[C@]1(C)C[C@@H]1COCc1ccccc1.O=C=O
InChIInChI=1S/C15H20O3.C14H18O3.CO2/c1-3-18-14(16)15(2)9-13(15)11-17-10-12-7-5-4-6-8-12;1-2-17-14(15)13-8-12(13)10-16-9-11-6-4-3-5-7-11;2-1-3/h4-8,13H,3,9-11H2,1-2H3;3-7,12-13H,2,8-10H2,1H3;/t13-,15-;12-,13-;/m11./s1
InChIKeyUHMASHJPPOUWCO-PYNQWHNUSA-N
XLogP4.61
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695
1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 85086376
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
cis-ethyl (1R,2S)-1-[methoxy(methyl)carbamoyl]-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 90322670
ethyl 2-(benzylsulfonyloxymethyl)cyclopropane-1-carboxylate
CID 156778715
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl (2R,3R)-5-oxo-3-(phenylmethoxymethyl)thiane-2-carboxylate
CID 101028113
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
(2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 91127978

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate?
The IUPAC name of carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate (CID 161093446) is carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate?
The canonical SMILES for carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@@H]1COCc1ccccc1.CCOC(=O)[C@]1(C)C[C@@H]1COCc1ccccc1.O=C=O.
What is the InChIKey of carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate?
The InChIKey is UHMASHJPPOUWCO-PYNQWHNUSA-N. The full InChI is InChI=1S/C15H20O3.C14H18O3.CO2/c1-3-18-14(16)15(2)9-13(15)11-17-10-12-7-5-4-6-8-12;1-2-17-14(15)13-8-12(13)10-16-9-11-6-4-3-5-7-11;2-1-3/h4-8,13H,3,9-11H2,1-2H3;3-7,12-13H,2,8-10H2,1H3;/t13-,15-;12-,13-;/m11./s1.
What are the key properties of carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate?
carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 4.61, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 161093446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).