[(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C21H32O3 — CID 10019687

IUPAC[(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESC/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](C=O)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C21H32O3/c1-6-8-15-11-16-10-9-14(3)17(13-22)19(16)18(12-15)24-20(23)21(4,5)7-2/h6,8-10,13-19H,7,11-12H2,1-5H3/b8-6+/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyVWYDTIZHMZQPHJ-MPDGVJHPSA-N
MW332.48 g/mol
LogP4.57
Rot. Bonds5

About [(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 10019687) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID10019687
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESC/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](C=O)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C21H32O3/c1-6-8-15-11-16-10-9-14(3)17(13-22)19(16)18(12-15)24-20(23)21(4,5)7-2/h6,8-10,13-19H,7,11-12H2,1-5H3/b8-6+/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyVWYDTIZHMZQPHJ-MPDGVJHPSA-N
XLogP4.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

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
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
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 14829106
[(3S)-5-[(1S,2R,4aS,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentyl] acetate
CID 637193
[(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate
CID 11065787
(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
(5,6-Diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate
CID 14543713

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 10019687) is [(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate is C/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](C=O)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of [(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is VWYDTIZHMZQPHJ-MPDGVJHPSA-N. The full InChI is InChI=1S/C21H32O3/c1-6-8-15-11-16-10-9-14(3)17(13-22)19(16)18(12-15)24-20(23)21(4,5)7-2/h6,8-10,13-19H,7,11-12H2,1-5H3/b8-6+/t14-,15-,16-,17-,18-,19-/m0/s1.
What are the key properties of [(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 332.48 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4aR,7S,8S,8aS)-8-formyl-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 10019687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).