[(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate

C16H22O4 — CID 162888455

IUPAC[(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate
SMILESC=C(C)[C@@H]1CCC2=CC(=O)[C@H](OC(C)=O)[C@@H](C)[C@]2(O)C1
InChIInChI=1S/C16H22O4/c1-9(2)12-5-6-13-7-14(18)15(20-11(4)17)10(3)16(13,19)8-12/h7,10,12,15,19H,1,5-6,8H2,2-4H3/t10-,12-,15-,16-/m1/s1
InChIKeyZVBRUCKYHKZMAX-QTDMDRALSA-N
MW278.35 g/mol
LogP2.17
Rot. Bonds2

About [(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate

[(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate (PubChem CID 162888455) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is [(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate
PubChem CID162888455
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name[(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate
SMILESC=C(C)[C@@H]1CCC2=CC(=O)[C@H](OC(C)=O)[C@@H](C)[C@]2(O)C1
InChIInChI=1S/C16H22O4/c1-9(2)12-5-6-13-7-14(18)15(20-11(4)17)10(3)16(13,19)8-12/h7,10,12,15,19H,1,5-6,8H2,2-4H3/t10-,12-,15-,16-/m1/s1
InChIKeyZVBRUCKYHKZMAX-QTDMDRALSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate with MolForge

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Related Compounds

(4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 176717300
2-(7-hydroxy-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)prop-2-enoic acid
CID 163036958
2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 162860371
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 6440434
[(1S,2R,7R,8aS)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162985817
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylsulfanylprop-2-enoate
CID 162992772
[(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate
CID 102204172
(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) (E)-3-methylsulfinylprop-2-enoate
CID 131751244
[(8R,9S,10R,13S,14S,17S)-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67781769
(3R,4S,4aR,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 163190831
(4aR,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 176717256
(4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane
CID 158494987

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate?
The IUPAC name of [(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate (CID 162888455) is [(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate is C=C(C)[C@@H]1CCC2=CC(=O)[C@H](OC(C)=O)[C@@H](C)[C@]2(O)C1.
What is the InChIKey of [(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate?
The InChIKey is ZVBRUCKYHKZMAX-QTDMDRALSA-N. The full InChI is InChI=1S/C16H22O4/c1-9(2)12-5-6-13-7-14(18)15(20-11(4)17)10(3)16(13,19)8-12/h7,10,12,15,19H,1,5-6,8H2,2-4H3/t10-,12-,15-,16-/m1/s1.
What are the key properties of [(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate?
[(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate has a molecular weight of 278.35 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 162888455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).