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

C17H26O4 — CID 70624213

IUPAC[(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate
SMILESCC(=O)CCC1C(=O)CC[C@@]2(C)C1CCC[C@@H]2OC(C)=O
InChIInChI=1S/C17H26O4/c1-11(18)7-8-13-14-5-4-6-16(21-12(2)19)17(14,3)10-9-15(13)20/h13-14,16H,4-10H2,1-3H3/t13?,14?,16-,17-/m0/s1
InChIKeyNBDCLBPWLXCPPC-LCSXWQTCSA-N
MW294.39 g/mol
LogP3.07
Rot. Bonds4

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

[(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate (PubChem CID 70624213) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate
PubChem CID70624213
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate
SMILESCC(=O)CCC1C(=O)CC[C@@]2(C)C1CCC[C@@H]2OC(C)=O
InChIInChI=1S/C17H26O4/c1-11(18)7-8-13-14-5-4-6-16(21-12(2)19)17(14,3)10-9-15(13)20/h13-14,16H,4-10H2,1-3H3/t13?,14?,16-,17-/m0/s1
InChIKeyNBDCLBPWLXCPPC-LCSXWQTCSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(10R,13S,17S)-4,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163656768
[(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 99566226
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10426901
[(8R,9R,10R,13S,14S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57285120
(3S,3aS,5aS,6R,9aR,9bS)-3-hydroxy-3a-methyl-6-(3-oxobutyl)-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
CID 21119233
[(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 70624214
[(5S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125028130
2-(3-oxobutyl)cyclopentane-1,3-dione
CID 56723776
[(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate
CID 100932552
[(5R,8S,9R,10R,13R,14R,17S)-4,4,10,13-tetramethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124897420
[(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70477491
methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate
CID 66615222

Frequently Asked Questions

What is the IUPAC name of [(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate (CID 70624213) is [(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate is CC(=O)CCC1C(=O)CC[C@@]2(C)C1CCC[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate?
The InChIKey is NBDCLBPWLXCPPC-LCSXWQTCSA-N. The full InChI is InChI=1S/C17H26O4/c1-11(18)7-8-13-14-5-4-6-16(21-12(2)19)17(14,3)10-9-15(13)20/h13-14,16H,4-10H2,1-3H3/t13?,14?,16-,17-/m0/s1.
What are the key properties of [(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate?
[(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate has a molecular weight of 294.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 70624213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).