methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate

C15H18O5 — CID 102313802

IUPACmethyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[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(=O)C[C@@]132
InChIInChI=1S/C15H18O5/c1-7-10-4-9(14(18)19-3)11-6-20-13(17)8(2)15(10,11)5-12(7)16/h7,9-11H,2,4-6H2,1,3H3/t7-,9-,10-,11+,15-/m1/s1
InChIKeyNPGKUMVHFMPIPE-YEFHITBRSA-N
MW278.30 g/mol
LogP1.12
Rot. Bonds1

About methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate

methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate (PubChem CID 102313802) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate
PubChem CID102313802
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[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(=O)C[C@@]132
InChIInChI=1S/C15H18O5/c1-7-10-4-9(14(18)19-3)11-6-20-13(17)8(2)15(10,11)5-12(7)16/h7,9-11H,2,4-6H2,1,3H3/t7-,9-,10-,11+,15-/m1/s1
InChIKeyNPGKUMVHFMPIPE-YEFHITBRSA-N
XLogP1.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate with MolForge

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Related Compounds

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
Bicyclo[3.3.0]octane-3,6-dione, 1-(ethoxycarbonylmethyl)-2-methylene-
CID 591061
methyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
CID 102313799
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

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate?
The IUPAC name of methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate (CID 102313802) is methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate.
What is the SMILES notation for methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate?
The canonical SMILES for methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[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(=O)C[C@@]132.
What is the InChIKey of methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate?
The InChIKey is NPGKUMVHFMPIPE-YEFHITBRSA-N. The full InChI is InChI=1S/C15H18O5/c1-7-10-4-9(14(18)19-3)11-6-20-13(17)8(2)15(10,11)5-12(7)16/h7,9-11H,2,4-6H2,1,3H3/t7-,9-,10-,11+,15-/m1/s1.
What are the key properties of methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate?
methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5R,6aR,7R,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate is sourced from PubChem (CID 102313802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).