[(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate

C16H24O5 — CID 15405871

IUPAC[(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate
SMILESCC(=O)O[C@@]1(C)CC[C@@]2(C(C)(C)O)C(=O)CCCC(=O)[C@@H]12
InChIInChI=1S/C16H24O5/c1-10(17)21-15(4)8-9-16(14(2,3)20)12(19)7-5-6-11(18)13(15)16/h13,20H,5-9H2,1-4H3/t13-,15-,16+/m0/s1
InChIKeyZXUSVOKNKCQGIH-CWRNSKLLSA-N
MW296.36 g/mol
LogP1.80
Rot. Bonds2

About [(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate

[(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate (PubChem CID 15405871) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is [(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate
PubChem CID15405871
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name[(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate
SMILESCC(=O)O[C@@]1(C)CC[C@@]2(C(C)(C)O)C(=O)CCCC(=O)[C@@H]12
InChIInChI=1S/C16H24O5/c1-10(17)21-15(4)8-9-16(14(2,3)20)12(19)7-5-6-11(18)13(15)16/h13,20H,5-9H2,1-4H3/t13-,15-,16+/m0/s1
InChIKeyZXUSVOKNKCQGIH-CWRNSKLLSA-N
XLogP1.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate?
The IUPAC name of [(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate (CID 15405871) is [(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate.
What is the SMILES notation for [(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate?
The canonical SMILES for [(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate is CC(=O)O[C@@]1(C)CC[C@@]2(C(C)(C)O)C(=O)CCCC(=O)[C@@H]12.
What is the InChIKey of [(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate?
The InChIKey is ZXUSVOKNKCQGIH-CWRNSKLLSA-N. The full InChI is InChI=1S/C16H24O5/c1-10(17)21-15(4)8-9-16(14(2,3)20)12(19)7-5-6-11(18)13(15)16/h13,20H,5-9H2,1-4H3/t13-,15-,16+/m0/s1.
What are the key properties of [(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate?
[(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate has a molecular weight of 296.36 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,8aR)-3a-(2-hydroxypropan-2-yl)-1-methyl-4,8-dioxo-2,3,5,6,7,8a-hexahydroazulen-1-yl] acetate is sourced from PubChem (CID 15405871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).