methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate

C12H16O4 — CID 57332862

IUPACmethyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate
SMILESC=C1CC[C@@H]2[C@@H](C)COC(=O)[C@]12C(=O)OC
InChIInChI=1S/C12H16O4/c1-7-6-16-11(14)12(10(13)15-3)8(2)4-5-9(7)12/h7,9H,2,4-6H2,1,3H3/t7-,9+,12+/m0/s1
InChIKeyQEQJPFPCKNCRPN-LPBBDHJYSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds1

About methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate

methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate (PubChem CID 57332862) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate
PubChem CID57332862
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate
SMILESC=C1CC[C@@H]2[C@@H](C)COC(=O)[C@]12C(=O)OC
InChIInChI=1S/C12H16O4/c1-7-6-16-11(14)12(10(13)15-3)8(2)4-5-9(7)12/h7,9H,2,4-6H2,1,3H3/t7-,9+,12+/m0/s1
InChIKeyQEQJPFPCKNCRPN-LPBBDHJYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4aS,6R,7aS)-6-hydroxy-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate
CID 71523869
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 101410562
methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate
CID 15432640
methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134105
cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate
CID 10900692
methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856
methyl (3aS,6R,6aR)-3-oxo-6-phenylmethoxy-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102506169
trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 132506052
methyl (2S)-2-methyl-6-methylidenecyclohexane-1-carboxylate
CID 10899080
methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102165666

Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate?
The IUPAC name of methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate (CID 57332862) is methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate.
What is the SMILES notation for methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate?
The canonical SMILES for methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate is C=C1CC[C@@H]2[C@@H](C)COC(=O)[C@]12C(=O)OC.
What is the InChIKey of methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate?
The InChIKey is QEQJPFPCKNCRPN-LPBBDHJYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-6-16-11(14)12(10(13)15-3)8(2)4-5-9(7)12/h7,9H,2,4-6H2,1,3H3/t7-,9+,12+/m0/s1.
What are the key properties of methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate?
methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate is sourced from PubChem (CID 57332862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).