[(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate

C17H26O2 — CID 162932965

IUPAC[(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)CCC[C@H](C)C2=CC1=C(C)C
InChIInChI=1S/C17H26O2/c1-11(2)14-9-15-12(3)7-6-8-17(15,5)10-16(14)19-13(4)18/h9,12,16H,6-8,10H2,1-5H3/t12-,16-,17+/m0/s1
InChIKeyYHLAHQMPSSWXLH-AFAVFJNCSA-N
MW262.39 g/mol
LogP4.41
Rot. Bonds1

About [(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate

[(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate (PubChem CID 162932965) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate
PubChem CID162932965
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)CCC[C@H](C)C2=CC1=C(C)C
InChIInChI=1S/C17H26O2/c1-11(2)14-9-15-12(3)7-6-8-17(15,5)10-16(14)19-13(4)18/h9,12,16H,6-8,10H2,1-5H3/t12-,16-,17+/m0/s1
InChIKeyYHLAHQMPSSWXLH-AFAVFJNCSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate
CID 10569626
12-O-Acetylphysacoztomatin
CID 46873593
[(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 71579299
Agathadiol diacetate
CID 91884742
Jolkinolide E
CID 5318716
Lutein diacetate
CID 11215944
[(E)-5-[(3S,4S,4aS,8aS)-3,4-diacetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 24853963
[(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate
CID 25242675
Bemadienolide
CID 12300028
[(4aR,5R,6S,7R)-3,4a,5,7-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 9972159
[(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896039
[(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896040

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate (CID 162932965) is [(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)CCC[C@H](C)C2=CC1=C(C)C.
What is the InChIKey of [(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate?
The InChIKey is YHLAHQMPSSWXLH-AFAVFJNCSA-N. The full InChI is InChI=1S/C17H26O2/c1-11(2)14-9-15-12(3)7-6-8-17(15,5)10-16(14)19-13(4)18/h9,12,16H,6-8,10H2,1-5H3/t12-,16-,17+/m0/s1.
What are the key properties of [(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate?
[(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 162932965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).