[(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate

C19H20O5 — CID 163045020

IUPAC[(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate
SMILESCC(=O)O[C@@]12C(=O)OC(=O)[C@]3(C)CCC[C@@](C)(c4ccccc41)[C@H]32
InChIInChI=1S/C19H20O5/c1-11(20)24-19-13-8-5-4-7-12(13)17(2)9-6-10-18(3,14(17)19)15(21)23-16(19)22/h4-5,7-8,14H,6,9-10H2,1-3H3/t14-,17+,18-,19+/m1/s1
InChIKeyNYUIETATSKBTCZ-FDPIWHGQSA-N
MW328.36 g/mol
LogP2.61
Rot. Bonds1

About [(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate

[(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate (PubChem CID 163045020) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is [(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate
PubChem CID163045020
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name[(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate
SMILESCC(=O)O[C@@]12C(=O)OC(=O)[C@]3(C)CCC[C@@](C)(c4ccccc41)[C@H]32
InChIInChI=1S/C19H20O5/c1-11(20)24-19-13-8-5-4-7-12(13)17(2)9-6-10-18(3,14(17)19)15(21)23-16(19)22/h4-5,7-8,14H,6,9-10H2,1-3H3/t14-,17+,18-,19+/m1/s1
InChIKeyNYUIETATSKBTCZ-FDPIWHGQSA-N
XLogP2.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate with MolForge

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Related Compounds

5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione
CID 163051938
(4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate
CID 11806460
(13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate
CID 10421919
(3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate
CID 70111387
[(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate
CID 68845406
methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 12699393
[(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate
CID 92525553
(1-methylcyclobutyl) acetate
CID 13396130
3-acetyl-3-hydroxy-1-benzofuran-2-one
CID 59771901
(1-phenylcyclopropyl) acetate
CID 121216912
(1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate
CID 162920129
[(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate
CID 102059069

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate?
The IUPAC name of [(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate (CID 163045020) is [(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate.
What is the SMILES notation for [(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate?
The canonical SMILES for [(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate is CC(=O)O[C@@]12C(=O)OC(=O)[C@]3(C)CCC[C@@](C)(c4ccccc41)[C@H]32.
What is the InChIKey of [(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate?
The InChIKey is NYUIETATSKBTCZ-FDPIWHGQSA-N. The full InChI is InChI=1S/C19H20O5/c1-11(20)24-19-13-8-5-4-7-12(13)17(2)9-6-10-18(3,14(17)19)15(21)23-16(19)22/h4-5,7-8,14H,6,9-10H2,1-3H3/t14-,17+,18-,19+/m1/s1.
What are the key properties of [(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate?
[(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate has a molecular weight of 328.36 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate is sourced from PubChem (CID 163045020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).