[(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate

C17H24O4 — CID 163017604

IUPAC[(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
SMILESC=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)CCC(=O)C(C)=C2[C@@H]1O
InChIInChI=1S/C17H24O4/c1-9(2)12-8-14(21-11(4)18)17(5)7-6-13(19)10(3)15(17)16(12)20/h12,14,16,20H,1,6-8H2,2-5H3/t12-,14-,16+,17+/m0/s1
InChIKeyAGTHQEDXWCIEBY-GUDXXQAFSA-N
MW292.38 g/mol
LogP2.56
Rot. Bonds2

About [(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate

[(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate (PubChem CID 163017604) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
PubChem CID163017604
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
SMILESC=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)CCC(=O)C(C)=C2[C@@H]1O
InChIInChI=1S/C17H24O4/c1-9(2)12-8-14(21-11(4)18)17(5)7-6-13(19)10(3)15(17)16(12)20/h12,14,16,20H,1,6-8H2,2-5H3/t12-,14-,16+,17+/m0/s1
InChIKeyAGTHQEDXWCIEBY-GUDXXQAFSA-N
XLogP2.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3aS,5aR,6S,9bS)-3,5a,9-trimethyl-2,8-dioxo-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] acetate
CID 101115958
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470
[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
CID 101267182
(2,5,7,9-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78201088
(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
CID 125113831
(1R,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
CID 125113830
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
[(8S,9R,10R,13S,14R,17R)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11911380
[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 102203535
(4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 142265754
[(2R,5S,9R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 163054061

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate (CID 163017604) is [(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate is C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)CCC(=O)C(C)=C2[C@@H]1O.
What is the InChIKey of [(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate?
The InChIKey is AGTHQEDXWCIEBY-GUDXXQAFSA-N. The full InChI is InChI=1S/C17H24O4/c1-9(2)12-8-14(21-11(4)18)17(5)7-6-13(19)10(3)15(17)16(12)20/h12,14,16,20H,1,6-8H2,2-5H3/t12-,14-,16+,17+/m0/s1.
What are the key properties of [(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate?
[(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 163017604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).