methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate

C16H22O3 — CID 135054542

IUPACmethyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate
SMILESC=C1CC=C(C(C)=O)C[C@]2(C)CC(C(=O)OC)C[C@H]12
InChIInChI=1S/C16H22O3/c1-10-5-6-12(11(2)17)8-16(3)9-13(7-14(10)16)15(18)19-4/h6,13-14H,1,5,7-9H2,2-4H3/t13?,14-,16-/m1/s1
InChIKeyGUAONOKUSMJRIS-IGLHTZBQSA-N
MW262.35 g/mol
LogP3.06
Rot. Bonds2

About methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate

methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate (PubChem CID 135054542) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate
PubChem CID135054542
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate
SMILESC=C1CC=C(C(C)=O)C[C@]2(C)CC(C(=O)OC)C[C@H]12
InChIInChI=1S/C16H22O3/c1-10-5-6-12(11(2)17)8-16(3)9-13(7-14(10)16)15(18)19-4/h6,13-14H,1,5,7-9H2,2-4H3/t13?,14-,16-/m1/s1
InChIKeyGUAONOKUSMJRIS-IGLHTZBQSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3aR,7R,8aS)-7-isopropyl-6-oxo-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate
CID 10447866
8-Acetoxy-4-acoren-3-one
CID 85288994
2-Acetoxyacorenone
CID 10850234
Polasol A
CID 10494747
(3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid
CID 15109130
(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 101222503
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638
[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate
CID 164615288
(1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one
CID 11085792
methyl 8-[(1R,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
CID 14037068
[(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate
CID 14846146

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate?
The IUPAC name of methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate (CID 135054542) is methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate.
What is the SMILES notation for methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate?
The canonical SMILES for methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate is C=C1CC=C(C(C)=O)C[C@]2(C)CC(C(=O)OC)C[C@H]12.
What is the InChIKey of methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate?
The InChIKey is GUAONOKUSMJRIS-IGLHTZBQSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-5-6-12(11(2)17)8-16(3)9-13(7-14(10)16)15(18)19-4/h6,13-14H,1,5,7-9H2,2-4H3/t13?,14-,16-/m1/s1.
What are the key properties of methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate?
methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,8aS)-7-acetyl-8a-methyl-4-methylidene-1,2,3,3a,5,8-hexahydroazulene-2-carboxylate is sourced from PubChem (CID 135054542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).