[(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate

C16H22O5 — CID 11437845

IUPAC[(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)[C@@H]2CCCC[C@H](C)OC(=O)C[C@@H]12
InChIInChI=1S/C16H22O5/c1-10-5-3-4-6-12-13(9-16(19)20-10)15(21-11(2)17)8-7-14(12)18/h7-8,10,12-13,15H,3-6,9H2,1-2H3/t10-,12+,13+,15-/m0/s1
InChIKeyNRSTXBXHZACGTE-ZGFBFQLVSA-N
MW294.35 g/mol
LogP2.19
Rot. Bonds1

About [(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate

[(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate (PubChem CID 11437845) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate.

Molecular Properties

Compound Name[(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate
PubChem CID11437845
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)[C@@H]2CCCC[C@H](C)OC(=O)C[C@@H]12
InChIInChI=1S/C16H22O5/c1-10-5-3-4-6-12-13(9-16(19)20-10)15(21-11(2)17)8-7-14(12)18/h7-8,10,12-13,15H,3-6,9H2,1-2H3/t10-,12+,13+,15-/m0/s1
InChIKeyNRSTXBXHZACGTE-ZGFBFQLVSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate with MolForge

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Related Compounds

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CID 23760128
(1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione
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Frequently Asked Questions

What is the IUPAC name of [(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate?
The IUPAC name of [(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate (CID 11437845) is [(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate.
What is the SMILES notation for [(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate?
The canonical SMILES for [(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate is CC(=O)O[C@H]1C=CC(=O)[C@@H]2CCCC[C@H](C)OC(=O)C[C@@H]12.
What is the InChIKey of [(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate?
The InChIKey is NRSTXBXHZACGTE-ZGFBFQLVSA-N. The full InChI is InChI=1S/C16H22O5/c1-10-5-3-4-6-12-13(9-16(19)20-10)15(21-11(2)17)8-7-14(12)18/h7-8,10,12-13,15H,3-6,9H2,1-2H3/t10-,12+,13+,15-/m0/s1.
What are the key properties of [(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate?
[(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate has a molecular weight of 294.35 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,8aR,12S,12aR)-4-methyl-2,9-dioxo-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecin-12-yl] acetate is sourced from PubChem (CID 11437845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).