[(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate

C17H26O3 — CID 10850234

IUPAC[(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)[C@@]2(CC=C(C)C(=O)C2)[C@@H]1C(C)C
InChIInChI=1S/C17H26O3/c1-10(2)16-15(20-13(5)18)8-12(4)17(16)7-6-11(3)14(19)9-17/h6,10,12,15-16H,7-9H2,1-5H3/t12-,15+,16+,17-/m0/s1
InChIKeyLDEHIZSFHFOEKN-DXEWXGHRSA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds2

About [(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate

[(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate (PubChem CID 10850234) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate
PubChem CID10850234
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)[C@@]2(CC=C(C)C(=O)C2)[C@@H]1C(C)C
InChIInChI=1S/C17H26O3/c1-10(2)16-15(20-13(5)18)8-12(4)17(16)7-6-11(3)14(19)9-17/h6,10,12,15-16H,7-9H2,1-5H3/t12-,15+,16+,17-/m0/s1
InChIKeyLDEHIZSFHFOEKN-DXEWXGHRSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate with MolForge

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Related Compounds

[(1S,3E,5R,7S,10R,11E,13R,14R)-3,6,6,10,14-pentamethyl-2,9-dioxo-13-tricyclo[10.3.0.05,7]pentadeca-3,11-dienyl] acetate
CID 145967978
Clavirolide B
CID 23426977
Clavirolide D
CID 23426979
Clavulactone
CID 44567097
[(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 2-methylpropanoate
CID 10829532
[(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate
CID 46833124
[(3aR,5S,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate
CID 46833125
8-Acetoxy-4-acoren-3-one
CID 85288994
(1S,2R,4S,5S)-2-hydroxy-4,8-dimethyl-1-(propan-2-yl)spiro[4.5]dec-8-en-7-one
CID 10633587
[(2R,3R,3aS,4Z,8S,9E,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,3a,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
CID 145975977
Clavirolide E
CID 23426980
[(1R,2R,4R,5S,6S,7R)-2,8-dimethyl-10-oxo-5-propan-2-yl-4-tricyclo[5.3.0.02,6]dec-8-enyl] acetate
CID 21593836

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate?
The IUPAC name of [(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate (CID 10850234) is [(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate.
What is the SMILES notation for [(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate?
The canonical SMILES for [(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate is CC(=O)O[C@@H]1C[C@H](C)[C@@]2(CC=C(C)C(=O)C2)[C@@H]1C(C)C.
What is the InChIKey of [(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate?
The InChIKey is LDEHIZSFHFOEKN-DXEWXGHRSA-N. The full InChI is InChI=1S/C17H26O3/c1-10(2)16-15(20-13(5)18)8-12(4)17(16)7-6-11(3)14(19)9-17/h6,10,12,15-16H,7-9H2,1-5H3/t12-,15+,16+,17-/m0/s1.
What are the key properties of [(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate?
[(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate is sourced from PubChem (CID 10850234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).