[(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate

C15H26O3 — CID 20593567

IUPAC[(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCCC2C1CCC[C@H]2C(C)(C)O
InChIInChI=1S/C15H26O3/c1-10(16)18-14-9-5-6-11-12(14)7-4-8-13(11)15(2,3)17/h11-14,17H,4-9H2,1-3H3/t11?,12?,13-,14-/m1/s1
InChIKeyOJKNHOYRMSTMKA-NWINJMCUSA-N
MW254.37 g/mol
LogP2.91
Rot. Bonds2

About [(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate

[(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate (PubChem CID 20593567) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is [(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
PubChem CID20593567
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name[(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCCC2C1CCC[C@H]2C(C)(C)O
InChIInChI=1S/C15H26O3/c1-10(16)18-14-9-5-6-11-12(14)7-4-8-13(11)15(2,3)17/h11-14,17H,4-9H2,1-3H3/t11?,12?,13-,14-/m1/s1
InChIKeyOJKNHOYRMSTMKA-NWINJMCUSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate (CID 20593567) is [(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate is CC(=O)O[C@@H]1CCCC2C1CCC[C@H]2C(C)(C)O.
What is the InChIKey of [(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate?
The InChIKey is OJKNHOYRMSTMKA-NWINJMCUSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(16)18-14-9-5-6-11-12(14)7-4-8-13(11)15(2,3)17/h11-14,17H,4-9H2,1-3H3/t11?,12?,13-,14-/m1/s1.
What are the key properties of [(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate?
[(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate has a molecular weight of 254.37 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 20593567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).