[(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate

C14H15ClO4 — CID 139583458

IUPAC[(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1C=C(Cl)C2=CC(=O)C(O)=C[C@]2(C)[C@H]1C
InChIInChI=1S/C14H15ClO4/c1-7-13(19-8(2)16)5-10(15)9-4-11(17)12(18)6-14(7,9)3/h4-7,13,18H,1-3H3/t7-,13-,14+/m0/s1
InChIKeyYUKAUHOELSDQDF-HNWMMTHTSA-N
MW282.72 g/mol
LogP2.65
Rot. Bonds1

About [(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate

[(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate (PubChem CID 139583458) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is [(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate
PubChem CID139583458
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name[(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1C=C(Cl)C2=CC(=O)C(O)=C[C@]2(C)[C@H]1C
InChIInChI=1S/C14H15ClO4/c1-7-13(19-8(2)16)5-10(15)9-4-11(17)12(18)6-14(7,9)3/h4-7,13,18H,1-3H3/t7-,13-,14+/m0/s1
InChIKeyYUKAUHOELSDQDF-HNWMMTHTSA-N
XLogP2.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate?
The IUPAC name of [(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate (CID 139583458) is [(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate?
The canonical SMILES for [(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate is CC(=O)O[C@H]1C=C(Cl)C2=CC(=O)C(O)=C[C@]2(C)[C@H]1C.
What is the InChIKey of [(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate?
The InChIKey is YUKAUHOELSDQDF-HNWMMTHTSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-7-13(19-8(2)16)5-10(15)9-4-11(17)12(18)6-14(7,9)3/h4-7,13,18H,1-3H3/t7-,13-,14+/m0/s1.
What are the key properties of [(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate?
[(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate has a molecular weight of 282.72 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate is sourced from PubChem (CID 139583458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).