dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate

C19H22O4 — CID 11716632

IUPACdimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESC=C(c1ccccc1)[C@@]12CC(C(=O)OC)(C(=O)OC)C[C@]1(C)C2
InChIInChI=1S/C19H22O4/c1-13(14-8-6-5-7-9-14)19-11-17(19,2)10-18(12-19,15(20)22-3)16(21)23-4/h5-9H,1,10-12H2,2-4H3/t17-,19-/m1/s1
InChIKeyLRUHXBGEHYVQKJ-IEBWSBKVSA-N
MW314.38 g/mol
LogP3.22
Rot. Bonds4

About dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate

dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate (PubChem CID 11716632) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
PubChem CID11716632
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Namedimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESC=C(c1ccccc1)[C@@]12CC(C(=O)OC)(C(=O)OC)C[C@]1(C)C2
InChIInChI=1S/C19H22O4/c1-13(14-8-6-5-7-9-14)19-11-17(19,2)10-18(12-19,15(20)22-3)16(21)23-4/h5-9H,1,10-12H2,2-4H3/t17-,19-/m1/s1
InChIKeyLRUHXBGEHYVQKJ-IEBWSBKVSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate
CID 134986247
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate
CID 10493573
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311
methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 139095289
(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 10900684
methyl 2-benzoyloxirane-2-carboxylate
CID 14685242
methyl 4-benzoyloxy-1,2,2,6,6-pentamethylpiperidine-4-carboxylate
CID 5282357
methyl 6-phenyltricyclo[4.1.0.01,3]heptane-3-carboxylate
CID 178096692
17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid
CID 11152606
dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate
CID 166446380
methyl 1-(1-methoxyethenyl)-2-phenylcyclobutane-1-carboxylate
CID 145071818

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate (CID 11716632) is dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate is C=C(c1ccccc1)[C@@]12CC(C(=O)OC)(C(=O)OC)C[C@]1(C)C2.
What is the InChIKey of dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The InChIKey is LRUHXBGEHYVQKJ-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H22O4/c1-13(14-8-6-5-7-9-14)19-11-17(19,2)10-18(12-19,15(20)22-3)16(21)23-4/h5-9H,1,10-12H2,2-4H3/t17-,19-/m1/s1.
What are the key properties of dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate has a molecular weight of 314.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5S)-1-methyl-5-(1-phenylethenyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate is sourced from PubChem (CID 11716632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).