[(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate

C17H26O4 — CID 70624214

IUPAC[(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)CCC1C(=O)CCC2C1CCC(C)[C@@H]2OC(C)=O
InChIInChI=1S/C17H26O4/c1-10-4-6-13-14(7-5-11(2)18)16(20)9-8-15(13)17(10)21-12(3)19/h10,13-15,17H,4-9H2,1-3H3/t10?,13?,14?,15?,17-/m0/s1
InChIKeyTYFBQORWAQHJAJ-KHMMPIACSA-N
MW294.39 g/mol
LogP2.93
Rot. Bonds4

About [(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate

[(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate (PubChem CID 70624214) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
PubChem CID70624214
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)CCC1C(=O)CCC2C1CCC(C)[C@@H]2OC(C)=O
InChIInChI=1S/C17H26O4/c1-10-4-6-13-14(7-5-11(2)18)16(20)9-8-15(13)17(10)21-12(3)19/h10,13-15,17H,4-9H2,1-3H3/t10?,13?,14?,15?,17-/m0/s1
InChIKeyTYFBQORWAQHJAJ-KHMMPIACSA-N
XLogP2.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate (CID 70624214) is [(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate is CC(=O)CCC1C(=O)CCC2C1CCC(C)[C@@H]2OC(C)=O.
What is the InChIKey of [(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is TYFBQORWAQHJAJ-KHMMPIACSA-N. The full InChI is InChI=1S/C17H26O4/c1-10-4-6-13-14(7-5-11(2)18)16(20)9-8-15(13)17(10)21-12(3)19/h10,13-15,17H,4-9H2,1-3H3/t10?,13?,14?,15?,17-/m0/s1.
What are the key properties of [(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate?
[(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 294.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 70624214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).