[(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate

C14H18O3 — CID 163186701

IUPAC[(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate
SMILESCC(=O)OC1=CCC[C@@H]2CC(C(C)=O)=C[C@]12C
InChIInChI=1S/C14H18O3/c1-9(15)11-7-12-5-4-6-13(17-10(2)16)14(12,3)8-11/h6,8,12H,4-5,7H2,1-3H3/t12-,14+/m1/s1
InChIKeyOATRFOOJZKLEPG-OCCSQVGLSA-N
MW234.29 g/mol
LogP2.77
Rot. Bonds2

About [(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate

[(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate (PubChem CID 163186701) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is [(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate
PubChem CID163186701
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name[(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate
SMILESCC(=O)OC1=CCC[C@@H]2CC(C(C)=O)=C[C@]12C
InChIInChI=1S/C14H18O3/c1-9(15)11-7-12-5-4-6-13(17-10(2)16)14(12,3)8-11/h6,8,12H,4-5,7H2,1-3H3/t12-,14+/m1/s1
InChIKeyOATRFOOJZKLEPG-OCCSQVGLSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(4aS,9R,9aS)-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluoren-9-yl]methyl acetate
CID 72188116
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
3,5a,9-trimethyl-3a,4,5,9-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 12314821
methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
CID 162907503
3,3-Dimethyl-3a,4,5,6-tetrahydro-1-benzofuran-2-one
CID 69521818
2-Cyclohexene-1-propanoic acid, 2,6,6-trimethyl-4-oxo-, methyl ester
CID 10751618
Noreremophilane
CID 11424883
Ethyl 7-methyl-9-oxospiro[4.5]dec-7-ene-6-carboxylate
CID 68724534
methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate
CID 11715739
3,3a,4,5,6,7-Hexahydro-inden-2-on-3a-carbonsaureethylester
CID 13758944
tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate
CID 102319388
beta-Damascone acetate
CID 129853518

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate?
The IUPAC name of [(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate (CID 163186701) is [(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate.
What is the SMILES notation for [(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate?
The canonical SMILES for [(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate is CC(=O)OC1=CCC[C@@H]2CC(C(C)=O)=C[C@]12C.
What is the InChIKey of [(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate?
The InChIKey is OATRFOOJZKLEPG-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H18O3/c1-9(15)11-7-12-5-4-6-13(17-10(2)16)14(12,3)8-11/h6,8,12H,4-5,7H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of [(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate?
[(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate has a molecular weight of 234.29 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate is sourced from PubChem (CID 163186701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).