[(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate

C17H30O4 — CID 162943923

IUPAC[(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@]1(C)CCC[C@]2(C)CC[C@@H](C(C)(C)O)[C@H](O)[C@H]21
InChIInChI=1S/C17H30O4/c1-11(18)21-17(5)9-6-8-16(4)10-7-12(15(2,3)20)13(19)14(16)17/h12-14,19-20H,6-10H2,1-5H3/t12-,13+,14-,16-,17-/m1/s1
InChIKeyYUMLFEDZZCOBGJ-AEKWLRTRSA-N
MW298.42 g/mol
LogP2.66
Rot. Bonds2

About [(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate

[(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate (PubChem CID 162943923) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is [(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate
PubChem CID162943923
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name[(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@]1(C)CCC[C@]2(C)CC[C@@H](C(C)(C)O)[C@H](O)[C@H]21
InChIInChI=1S/C17H30O4/c1-11(18)21-17(5)9-6-8-16(4)10-7-12(15(2,3)20)13(19)14(16)17/h12-14,19-20H,6-10H2,1-5H3/t12-,13+,14-,16-,17-/m1/s1
InChIKeyYUMLFEDZZCOBGJ-AEKWLRTRSA-N
XLogP2.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate (CID 162943923) is [(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate is CC(=O)O[C@]1(C)CCC[C@]2(C)CC[C@@H](C(C)(C)O)[C@H](O)[C@H]21.
What is the InChIKey of [(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate?
The InChIKey is YUMLFEDZZCOBGJ-AEKWLRTRSA-N. The full InChI is InChI=1S/C17H30O4/c1-11(18)21-17(5)9-6-8-16(4)10-7-12(15(2,3)20)13(19)14(16)17/h12-14,19-20H,6-10H2,1-5H3/t12-,13+,14-,16-,17-/m1/s1.
What are the key properties of [(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate?
[(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate has a molecular weight of 298.42 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,7R,8S,8aS)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 162943923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).