ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate

C16H22O4 — CID 101350692

IUPACethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate
SMILESCCOC(=O)[C@]12CC=C(C)CC[C@@]1(O)C(C(C)=O)=CC2
InChIInChI=1S/C16H22O4/c1-4-20-14(18)15-8-5-11(2)6-10-16(15,19)13(7-9-15)12(3)17/h5,7,19H,4,6,8-10H2,1-3H3/t15-,16-/m1/s1
InChIKeyVGTKXRYUNKLQRP-HZPDHXFCSA-N
MW278.35 g/mol
LogP2.32
Rot. Bonds3

About ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate

ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate (PubChem CID 101350692) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate
PubChem CID101350692
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate
SMILESCCOC(=O)[C@]12CC=C(C)CC[C@@]1(O)C(C(C)=O)=CC2
InChIInChI=1S/C16H22O4/c1-4-20-14(18)15-8-5-11(2)6-10-16(15,19)13(7-9-15)12(3)17/h5,7,19H,4,6,8-10H2,1-3H3/t15-,16-/m1/s1
InChIKeyVGTKXRYUNKLQRP-HZPDHXFCSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate with MolForge

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Related Compounds

ethyl (3aS,7aR)-1-acetyl-7a-hydroxy-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate
CID 139184042
diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
CID 13423304
1-(1-ethoxyethenyl)-4-methylcyclohex-3-en-1-ol
CID 10511644
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
CID 10900315
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
ethyl 4-methyl-7-oxo-1-[(E)-4-oxopent-2-enyl]cyclohept-3-ene-1-carboxylate
CID 11033194
(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propylcarbamate
CID 20535918
ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate
CID 3019437
1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone
CID 76962993
1-diethoxyphosphoryl-4-methylcyclohex-3-ene-1-carboxylic acid
CID 13360420
ethyl (2S)-2-hydroxy-5-oxooxolane-2-carboxylate
CID 163095762
ethyl 6-acetyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
CID 46845924

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate?
The IUPAC name of ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate (CID 101350692) is ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate?
The canonical SMILES for ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate is CCOC(=O)[C@]12CC=C(C)CC[C@@]1(O)C(C(C)=O)=CC2.
What is the InChIKey of ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate?
The InChIKey is VGTKXRYUNKLQRP-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-20-14(18)15-8-5-11(2)6-10-16(15,19)13(7-9-15)12(3)17/h5,7,19H,4,6,8-10H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate?
ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate is sourced from PubChem (CID 101350692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).