ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C21H32O5 — CID 10067356

IUPACethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2[C@@H](OC(=O)C(C)(C)CC)C[C@@H](C=O)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C21H32O5/c1-6-21(4,5)20(24)26-16-11-14(12-22)10-15-9-8-13(3)17(18(15)16)19(23)25-7-2/h8-9,12-18H,6-7,10-11H2,1-5H3/t13-,14-,15-,16-,17-,18+/m0/s1
InChIKeyHQRXHSFXQNAWLG-UGDFAFBOSA-N
MW364.48 g/mol
LogP3.56
Rot. Bonds6

About ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 10067356) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-6-formyl-2-methyl-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)-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID10067356
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Nameethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2[C@@H](OC(=O)C(C)(C)CC)C[C@@H](C=O)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C21H32O5/c1-6-21(4,5)20(24)26-16-11-14(12-22)10-15-9-8-13(3)17(18(15)16)19(23)25-7-2/h8-9,12-18H,6-7,10-11H2,1-5H3/t13-,14-,15-,16-,17-,18+/m0/s1
InChIKeyHQRXHSFXQNAWLG-UGDFAFBOSA-N
XLogP3.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

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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
[(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
(1alpha,2beta,5alpha)-5-Methyl-2-(1-methylethyl)cyclohexyl oleate
CID 6437587
Oblongolide G
CID 11637688
(5,6-Diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) acetate
CID 14543713
[(2S,4aS,5R,8aR)-5,6-diformyl-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate
CID 14543714
Callitrisin
CID 91699588
4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate
CID 14020115
[(3S,3aS,5aR,6S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate
CID 14413708
methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 15215473

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-6-formyl-2-methyl-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)-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 10067356) is ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-6-formyl-2-methyl-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)-6-formyl-2-methyl-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)-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is CCOC(=O)[C@@H]1[C@H]2[C@@H](OC(=O)C(C)(C)CC)C[C@@H](C=O)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is HQRXHSFXQNAWLG-UGDFAFBOSA-N. The full InChI is InChI=1S/C21H32O5/c1-6-21(4,5)20(24)26-16-11-14(12-22)10-15-9-8-13(3)17(18(15)16)19(23)25-7-2/h8-9,12-18H,6-7,10-11H2,1-5H3/t13-,14-,15-,16-,17-,18+/m0/s1.
What are the key properties of ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 364.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 10067356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).