trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate

C22H34O6 — CID 134947952

IUPACtrans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate
SMILESC=C(CCCC)C(=C)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1CC(=O)OC
InChIInChI=1S/C22H34O6/c1-7-10-11-15(4)16(5)18-14-22(20(24)27-8-2,21(25)28-9-3)13-17(18)12-19(23)26-6/h17-18H,4-5,7-14H2,1-3,6H3/t17-,18-/m0/s1
InChIKeySHZCSUGKCAXHAX-ROUUACIJSA-N
MW394.51 g/mol
LogP3.99
Rot. Bonds11

About trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate

trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate (PubChem CID 134947952) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate
PubChem CID134947952
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Nametrans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate
SMILESC=C(CCCC)C(=C)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1CC(=O)OC
InChIInChI=1S/C22H34O6/c1-7-10-11-15(4)16(5)18-14-22(20(24)27-8-2,21(25)28-9-3)13-17(18)12-19(23)26-6/h17-18H,4-5,7-14H2,1-3,6H3/t17-,18-/m0/s1
InChIKeySHZCSUGKCAXHAX-ROUUACIJSA-N
XLogP3.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
CID 162400790
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
Diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate
CID 135062912
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 11173101
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate
CID 11299013
diethyl (2R)-2-ethenyl-3-propan-2-ylidenecyclopentane-1,1-dicarboxylate
CID 11630536
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
CID 11702816
Dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate (CID 134947952) is trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate is C=C(CCCC)C(=C)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1CC(=O)OC.
What is the InChIKey of trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate?
The InChIKey is SHZCSUGKCAXHAX-ROUUACIJSA-N. The full InChI is InChI=1S/C22H34O6/c1-7-10-11-15(4)16(5)18-14-22(20(24)27-8-2,21(25)28-9-3)13-17(18)12-19(23)26-6/h17-18H,4-5,7-14H2,1-3,6H3/t17-,18-/m0/s1.
What are the key properties of trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate?
trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate has a molecular weight of 394.51 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 134947952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).