2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

C17H24O4 — CID 162957392

IUPAC2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C[C@@H]2C(=C)CCC[C@]2(C)C[C@H]1OC(C)=O
InChIInChI=1S/C17H24O4/c1-10-6-5-7-17(4)9-15(21-12(3)18)13(8-14(10)17)11(2)16(19)20/h13-15H,1-2,5-9H2,3-4H3,(H,19,20)/t13-,14-,15-,17-/m1/s1
InChIKeyIXUSCHCZPPDBLM-KCYZZUKISA-N
MW292.38 g/mol
LogP3.33
Rot. Bonds3

About 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (PubChem CID 162957392) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID162957392
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C[C@@H]2C(=C)CCC[C@]2(C)C[C@H]1OC(C)=O
InChIInChI=1S/C17H24O4/c1-10-6-5-7-17(4)9-15(21-12(3)18)13(8-14(10)17)11(2)16(19)20/h13-15H,1-2,5-9H2,3-4H3,(H,19,20)/t13-,14-,15-,17-/m1/s1
InChIKeyIXUSCHCZPPDBLM-KCYZZUKISA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4,5-diacetyloxy-6-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]oxan-3-yl] acetate
CID 162816919
methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
CID 15720103
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
(2S)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoic acid
CID 162892275
dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate
CID 10801710
[[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate
CID 129420188
[2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
CID 162931108
2-[4a-methyl-6-(3-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 163011357
methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate
CID 163032202
2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 162860371
2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 138990134
(3R,3aR,4aS,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162923993

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (CID 162957392) is 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1C[C@@H]2C(=C)CCC[C@]2(C)C[C@H]1OC(C)=O.
What is the InChIKey of 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The InChIKey is IXUSCHCZPPDBLM-KCYZZUKISA-N. The full InChI is InChI=1S/C17H24O4/c1-10-6-5-7-17(4)9-15(21-12(3)18)13(8-14(10)17)11(2)16(19)20/h13-15H,1-2,5-9H2,3-4H3,(H,19,20)/t13-,14-,15-,17-/m1/s1.
What are the key properties of 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 162957392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).