methyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate

C16H22O4 — CID 90662285

IUPACmethyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate
SMILESCCC1=C(C(C)=O)[C@@H]2CCCC[C@H](C(=O)OC)[C@@H]2C1=O
InChIInChI=1S/C16H22O4/c1-4-10-13(9(2)17)11-7-5-6-8-12(16(19)20-3)14(11)15(10)18/h11-12,14H,4-8H2,1-3H3/t11-,12-,14+/m0/s1
InChIKeyYWXVYOWSAKMTHO-SGMGOOAPSA-N
MW278.35 g/mol
LogP2.46
Rot. Bonds3

About methyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate

methyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate (PubChem CID 90662285) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate
PubChem CID90662285
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate
SMILESCCC1=C(C(C)=O)[C@@H]2CCCC[C@H](C(=O)OC)[C@@H]2C1=O
InChIInChI=1S/C16H22O4/c1-4-10-13(9(2)17)11-7-5-6-8-12(16(19)20-3)14(11)15(10)18/h11-12,14H,4-8H2,1-3H3/t11-,12-,14+/m0/s1
InChIKeyYWXVYOWSAKMTHO-SGMGOOAPSA-N
XLogP2.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate?
The IUPAC name of methyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate (CID 90662285) is methyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate.
What is the SMILES notation for methyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate?
The canonical SMILES for methyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate is CCC1=C(C(C)=O)[C@@H]2CCCC[C@H](C(=O)OC)[C@@H]2C1=O.
What is the InChIKey of methyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate?
The InChIKey is YWXVYOWSAKMTHO-SGMGOOAPSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-10-13(9(2)17)11-7-5-6-8-12(16(19)20-3)14(11)15(10)18/h11-12,14H,4-8H2,1-3H3/t11-,12-,14+/m0/s1.
What are the key properties of methyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate?
methyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate is sourced from PubChem (CID 90662285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).