ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C23H36O4 — CID 10068132

IUPACethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESC/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](C(=O)OCC)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C23H36O4/c1-7-10-16-13-17-12-11-15(4)19(21(24)26-9-3)20(17)18(14-16)27-22(25)23(5,6)8-2/h7,10-12,15-20H,8-9,13-14H2,1-6H3/b10-7+/t15-,16-,17-,18-,19-,20+/m0/s1
InChIKeyXWGMWGGKRYADIA-ODUJVCJQSA-N
MW376.54 g/mol
LogP4.94
Rot. Bonds6

About ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 10068132) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID10068132
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Nameethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESC/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](C(=O)OCC)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C23H36O4/c1-7-10-16-13-17-12-11-15(4)19(21(24)26-9-3)20(17)18(14-16)27-22(25)23(5,6)8-2/h7,10-12,15-20H,8-9,13-14H2,1-6H3/b10-7+/t15-,16-,17-,18-,19-,20+/m0/s1
InChIKeyXWGMWGGKRYADIA-ODUJVCJQSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate 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

Plectranthone
CID 10735607
6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 24121301
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylpentanoate
CID 145971665
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbutanoate
CID 145974452
[(3R,3aS,5aR,8S,9aS,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-8-yl] 2-methylbutanoate
CID 44445516
Naphtho(2,3-b)furan-2(3H)-one, 3a,4,4a,8a,9,9a-hexahydro-3,5,8a-trimethyl-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-
CID 155586
(1alpha,2beta,5alpha)-5-Methyl-2-(1-methylethyl)cyclohexyl oleate
CID 6437587
(3S,3aS,5aR,9aR,9bS)-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 10900577
methyl (1S,4S,5R,9S,10S,12S,13S)-12-acetyloxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 16055781
(3S,3aS,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
CID 11117930
Oblongolide G
CID 11637688
[(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 45100731

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 10068132) is ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is C/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](C(=O)OCC)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is XWGMWGGKRYADIA-ODUJVCJQSA-N. The full InChI is InChI=1S/C23H36O4/c1-7-10-16-13-17-12-11-15(4)19(21(24)26-9-3)20(17)18(14-16)27-22(25)23(5,6)8-2/h7,10-12,15-20H,8-9,13-14H2,1-6H3/b10-7+/t15-,16-,17-,18-,19-,20+/m0/s1.
What are the key properties of ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 10068132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).