methyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate

C16H20O4 — CID 102313801

IUPACmethyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
SMILESC=C1C(=O)OC[C@H]2[C@H](C(=O)OC)C[C@@H]3[C@H](C)C(C)=C[C@@]132
InChIInChI=1S/C16H20O4/c1-8-6-16-10(3)14(17)20-7-13(16)11(15(18)19-4)5-12(16)9(8)2/h6,9,11-13H,3,5,7H2,1-2,4H3/t9-,11-,12-,13+,16-/m1/s1
InChIKeyPMCLHGQVAAMDBH-BVEFZAQCSA-N
MW276.33 g/mol
LogP2.11
Rot. Bonds1

About methyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate

methyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate (PubChem CID 102313801) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
PubChem CID102313801
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
SMILESC=C1C(=O)OC[C@H]2[C@H](C(=O)OC)C[C@@H]3[C@H](C)C(C)=C[C@@]132
InChIInChI=1S/C16H20O4/c1-8-6-16-10(3)14(17)20-7-13(16)11(15(18)19-4)5-12(16)9(8)2/h6,9,11-13H,3,5,7H2,1-2,4H3/t9-,11-,12-,13+,16-/m1/s1
InChIKeyPMCLHGQVAAMDBH-BVEFZAQCSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate with MolForge

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Related Compounds

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CID 45782833
6,7-Dimethyl-4-methylene-3-oxo-1,3,4,7,7a,9a-hexahydropentaleno(1,6a-c)pyran-9-carboxylic acid
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(2'S,3aR,7R,7aS)-2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one
CID 10105350
pentalenolactone D(1-)
CID 26195264
pentalenolactone E(1-)
CID 70679014
ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate
CID 100939177
methyl (4aS,5R,6aR,7S,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate
CID 102313800
methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 134979449
ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate
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CID 138980828

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate?
The IUPAC name of methyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate (CID 102313801) is methyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate.
What is the SMILES notation for methyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate?
The canonical SMILES for methyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate is C=C1C(=O)OC[C@H]2[C@H](C(=O)OC)C[C@@H]3[C@H](C)C(C)=C[C@@]132.
What is the InChIKey of methyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate?
The InChIKey is PMCLHGQVAAMDBH-BVEFZAQCSA-N. The full InChI is InChI=1S/C16H20O4/c1-8-6-16-10(3)14(17)20-7-13(16)11(15(18)19-4)5-12(16)9(8)2/h6,9,11-13H,3,5,7H2,1-2,4H3/t9-,11-,12-,13+,16-/m1/s1.
What are the key properties of methyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate?
methyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5R,6aR,7S,9aS)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,7-hexahydropentaleno[1,6a-c]pyran-5-carboxylate is sourced from PubChem (CID 102313801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).