[3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate

C18H30O3 — CID 11770863

IUPAC[3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)[C@]1(C)CC[C@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C18H30O3/c1-13(19)21-12-8-15(20)18(5)11-7-14-16(2,3)9-6-10-17(14,18)4/h14H,6-12H2,1-5H3/t14-,17-,18-/m0/s1
InChIKeyYOSVOGLRRQIRHE-WBAXXEDZSA-N
MW294.44 g/mol
LogP4.14
Rot. Bonds4

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

[3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate (PubChem CID 11770863) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is [3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate
PubChem CID11770863
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name[3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)[C@]1(C)CC[C@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C18H30O3/c1-13(19)21-12-8-15(20)18(5)11-7-14-16(2,3)9-6-10-17(14,18)4/h14H,6-12H2,1-5H3/t14-,17-,18-/m0/s1
InChIKeyYOSVOGLRRQIRHE-WBAXXEDZSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

Ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate
CID 13184322
[(1R,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid methyl ester
CID 44371035
[(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate
CID 101048228
Ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 519961
Methyl 2-oxo-1,3,3a,4,5,6,7,7a-octahydroindene-1-carboxylate
CID 359513
tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
CID 166440962
methyl (2aS,3R,4aS,6R,7aS,7bR)-3,7b-dimethyl-2-oxo-2a,3,4,4a,5,6,7,7a-octahydro-1H-cyclobuta[e]indene-6-carboxylate
CID 172461728
[2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate
CID 11277482
ethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate
CID 11369086
dimethyl 3-(2-methoxy-2-oxoethyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 13718207
Methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
CID 13446756
(1-Oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate
CID 66603946

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate?
The IUPAC name of [3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate (CID 11770863) is [3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate.
What is the SMILES notation for [3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate?
The canonical SMILES for [3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate is CC(=O)OCCC(=O)[C@]1(C)CC[C@H]2C(C)(C)CCC[C@@]21C.
What is the InChIKey of [3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate?
The InChIKey is YOSVOGLRRQIRHE-WBAXXEDZSA-N. The full InChI is InChI=1S/C18H30O3/c1-13(19)21-12-8-15(20)18(5)11-7-14-16(2,3)9-6-10-17(14,18)4/h14H,6-12H2,1-5H3/t14-,17-,18-/m0/s1.
What are the key properties of [3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate?
[3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate has a molecular weight of 294.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate is sourced from PubChem (CID 11770863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).