[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate

C17H26O3 — CID 11065785

IUPAC[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OCC1=CCC2C(C)(C)CCC[C@]2(C)[C@H]1C=O
InChIInChI=1S/C17H26O3/c1-12(19)20-11-13-6-7-15-16(2,3)8-5-9-17(15,4)14(13)10-18/h6,10,14-15H,5,7-9,11H2,1-4H3/t14-,15?,17+/m0/s1
InChIKeyGVGGMDFWRMJVHE-XJIUDMAQSA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds3

About [(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate

[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate (PubChem CID 11065785) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate
PubChem CID11065785
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OCC1=CCC2C(C)(C)CCC[C@]2(C)[C@H]1C=O
InChIInChI=1S/C17H26O3/c1-12(19)20-11-13-6-7-15-16(2,3)8-5-9-17(15,4)14(13)10-18/h6,10,14-15H,5,7-9,11H2,1-4H3/t14-,15?,17+/m0/s1
InChIKeyGVGGMDFWRMJVHE-XJIUDMAQSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
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'}

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Related Compounds

[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 23111091
[(Z)-5-[(1S,4aS,8aR)-2-(acetyloxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 163044346
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate
CID 122194615
ethyl (E)-3-[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate
CID 126647339
(1R,8aS)-5,5,8a-trimethyl-2-[(E)-2-methyl-3-oxobut-1-enyl]-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 159173672
[(1S,4bS,10aR)-2-formyl-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methyl acetate
CID 23425393
2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid
CID 162886949
ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 101159544
[3-(acetyloxymethyl)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enyl] acetate
CID 162905276
(1S,8aS)-1-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 50908573
(1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carbaldehyde
CID 11709047

Frequently Asked Questions

What is the IUPAC name of [(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate?
The IUPAC name of [(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate (CID 11065785) is [(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate.
What is the SMILES notation for [(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate?
The canonical SMILES for [(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate is CC(=O)OCC1=CCC2C(C)(C)CCC[C@]2(C)[C@H]1C=O.
What is the InChIKey of [(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate?
The InChIKey is GVGGMDFWRMJVHE-XJIUDMAQSA-N. The full InChI is InChI=1S/C17H26O3/c1-12(19)20-11-13-6-7-15-16(2,3)8-5-9-17(15,4)14(13)10-18/h6,10,14-15H,5,7-9,11H2,1-4H3/t14-,15?,17+/m0/s1.
What are the key properties of [(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate?
[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate is sourced from PubChem (CID 11065785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).