2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate

C17H28O3 — CID 10826628

IUPAC2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@H]1CC2=C(C)CCC[C@]2(C)[C@@H](O)C1
InChIInChI=1S/C17H28O3/c1-11-7-6-8-17(5)14(11)9-13(10-15(17)19)16(3,4)20-12(2)18/h13,15,19H,6-10H2,1-5H3/t13-,15-,17-/m0/s1
InChIKeyTZXLYVQIKBYRFG-QRTARXTBSA-N
MW280.41 g/mol
LogP3.61
Rot. Bonds2

About 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate

2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate (PubChem CID 10826628) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate
PubChem CID10826628
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@H]1CC2=C(C)CCC[C@]2(C)[C@@H](O)C1
InChIInChI=1S/C17H28O3/c1-11-7-6-8-17(5)14(11)9-13(10-15(17)19)16(3,4)20-12(2)18/h13,15,19H,6-10H2,1-5H3/t13-,15-,17-/m0/s1
InChIKeyTZXLYVQIKBYRFG-QRTARXTBSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Junceol A
CID 10016534
[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 12164031
[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate
CID 14396691
[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] acetate
CID 14396693
[(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate
CID 14890309
[(1R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 101928775
[(1R,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 101928776
[(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
CID 162982846
gamma-Eudesmol acetate
CID 129864076
[(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate
CID 91301147
[(2R,4aR,8aS)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 129864112
[(1S,5S)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 134972836

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate?
The IUPAC name of 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate (CID 10826628) is 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@H]1CC2=C(C)CCC[C@]2(C)[C@@H](O)C1.
What is the InChIKey of 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate?
The InChIKey is TZXLYVQIKBYRFG-QRTARXTBSA-N. The full InChI is InChI=1S/C17H28O3/c1-11-7-6-8-17(5)14(11)9-13(10-15(17)19)16(3,4)20-12(2)18/h13,15,19H,6-10H2,1-5H3/t13-,15-,17-/m0/s1.
What are the key properties of 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate?
2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate has a molecular weight of 280.41 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate is sourced from PubChem (CID 10826628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).