[(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate

C17H28O3 — CID 101048228

IUPAC[(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@]2(C)CCCC(C)(C)[C@@]2(C)[C@@H]1C=O
InChIInChI=1S/C17H28O3/c1-12(19)20-11-13-9-16(4)8-6-7-15(2,3)17(16,5)14(13)10-18/h10,13-14H,6-9,11H2,1-5H3/t13-,14+,16+,17+/m0/s1
InChIKeyXGLZSWGCQCTELV-XOSAIJSUSA-N
MW280.41 g/mol
LogP3.61
Rot. Bonds3

About [(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate

[(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate (PubChem CID 101048228) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate
PubChem CID101048228
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@]2(C)CCCC(C)(C)[C@@]2(C)[C@@H]1C=O
InChIInChI=1S/C17H28O3/c1-12(19)20-11-13-9-16(4)8-6-7-15(2,3)17(16,5)14(13)10-18/h10,13-14H,6-9,11H2,1-5H3/t13-,14+,16+,17+/m0/s1
InChIKeyXGLZSWGCQCTELV-XOSAIJSUSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate with MolForge

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Related Compounds

[(1R,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid methyl ester
CID 44371035
[2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate
CID 11277482
[3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate
CID 11770863
Ethyl 3-(3,3-dimethylbicyclo[2.2.1]heptan-2-yl)propanoate
CID 14201281
ethyl 5-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate
CID 124098422
2-(1-Ethoxycarbonylpropan-2-yl)-3-(2-methyl-1-propyl)-bicyclo[2.2.1]heptane
CID 20150803
(S)-2-((1R,3aR,7aR)-7a-methyl-4-oxooctahydro-1H-inden-1-yl)propyl acetate
CID 60005329
ethyl (9R,10R)-9-methylspiro[4.5]decane-10-carboxylate
CID 68770966
methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate
CID 11322063
ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate
CID 12012143
Butyl 3-{endo-(1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl)}propanoate
CID 129762462
2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
CID 134836116

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate?
The IUPAC name of [(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate (CID 101048228) is [(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate?
The canonical SMILES for [(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@]2(C)CCCC(C)(C)[C@@]2(C)[C@@H]1C=O.
What is the InChIKey of [(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate?
The InChIKey is XGLZSWGCQCTELV-XOSAIJSUSA-N. The full InChI is InChI=1S/C17H28O3/c1-12(19)20-11-13-9-16(4)8-6-7-15(2,3)17(16,5)14(13)10-18/h10,13-14H,6-9,11H2,1-5H3/t13-,14+,16+,17+/m0/s1.
What are the key properties of [(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate?
[(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate has a molecular weight of 280.41 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate is sourced from PubChem (CID 101048228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).