methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate

C16H24O4 — CID 10880491

IUPACmethyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate
SMILESCOC(=O)[C@]12C(=O)[C@H](C)CCCC[C@H]1CC(=O)C[C@@H]2C
InChIInChI=1S/C16H24O4/c1-10-6-4-5-7-12-9-13(17)8-11(2)16(12,14(10)18)15(19)20-3/h10-12H,4-9H2,1-3H3/t10-,11+,12+,16+/m1/s1
InChIKeyCKVMOAOORDXCSS-YRORDHRNSA-N
MW280.36 g/mol
LogP2.54
Rot. Bonds1

About methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate

methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate (PubChem CID 10880491) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate
PubChem CID10880491
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate
SMILESCOC(=O)[C@]12C(=O)[C@H](C)CCCC[C@H]1CC(=O)C[C@@H]2C
InChIInChI=1S/C16H24O4/c1-10-6-4-5-7-12-9-13(17)8-11(2)16(12,14(10)18)15(19)20-3/h10-12H,4-9H2,1-3H3/t10-,11+,12+,16+/m1/s1
InChIKeyCKVMOAOORDXCSS-YRORDHRNSA-N
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate?
The IUPAC name of methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate (CID 10880491) is methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate.
What is the SMILES notation for methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate?
The canonical SMILES for methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate is COC(=O)[C@]12C(=O)[C@H](C)CCCC[C@H]1CC(=O)C[C@@H]2C.
What is the InChIKey of methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate?
The InChIKey is CKVMOAOORDXCSS-YRORDHRNSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-6-4-5-7-12-9-13(17)8-11(2)16(12,14(10)18)15(19)20-3/h10-12H,4-9H2,1-3H3/t10-,11+,12+,16+/m1/s1.
What are the key properties of methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate?
methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate is sourced from PubChem (CID 10880491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).