dimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate

C17H24O5 — CID 135055795

IUPACdimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C[C@@H](C3CC3)OC(C)(C)[C@@H]2C1
InChIInChI=1S/C17H24O5/c1-16(2)12-9-17(14(18)20-3,15(19)21-4)8-11(12)7-13(22-16)10-5-6-10/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13+/m1/s1
InChIKeyLFCDKWULDDCHPH-OLZOCXBDSA-N
MW308.37 g/mol
LogP2.24
Rot. Bonds3

About dimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate

dimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 135055795) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is dimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID135055795
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namedimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C[C@@H](C3CC3)OC(C)(C)[C@@H]2C1
InChIInChI=1S/C17H24O5/c1-16(2)12-9-17(14(18)20-3,15(19)21-4)8-11(12)7-13(22-16)10-5-6-10/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13+/m1/s1
InChIKeyLFCDKWULDDCHPH-OLZOCXBDSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate with MolForge

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Related Compounds

ethyl (7R,10S)-7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylate
CID 91207096
dimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
CID 11957799
methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate
CID 25052808
dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
CID 101409336
dimethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 134942099
dimethyl (3S)-3-[(2S)-5-ethenyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 135006372
diethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate
CID 135062565
dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
CID 135067660
diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 139115708
ethyl (1S,6S,7E)-7-hexylidene-4,4-dimethyl-2-oxo-3-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 176431327
Methyl 7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylate
CID 68772768
methyl (7S,10S)-7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylate
CID 68772770

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of dimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 135055795) is dimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C[C@@H](C3CC3)OC(C)(C)[C@@H]2C1.
What is the InChIKey of dimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is LFCDKWULDDCHPH-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H24O5/c1-16(2)12-9-17(14(18)20-3,15(19)21-4)8-11(12)7-13(22-16)10-5-6-10/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of dimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
dimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,7aR)-3-cyclopropyl-1,1-dimethyl-3,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 135055795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).