[(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate

C17H24O4 — CID 139587747

IUPAC[(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)[C@H](O)[C@]2(C)[C@H]1C
InChIInChI=1S/C17H24O4/c1-9(2)15-13(19)8-12-6-7-14(21-11(4)18)10(3)17(12,5)16(15)20/h8,10,14,16,20H,6-7H2,1-5H3/t10-,14+,16-,17+/m0/s1
InChIKeyNNGHEUBMPRTIIB-KYTKNBDNSA-N
MW292.38 g/mol
LogP2.56
Rot. Bonds1

About [(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate

[(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate (PubChem CID 139587747) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate
PubChem CID139587747
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)[C@H](O)[C@]2(C)[C@H]1C
InChIInChI=1S/C17H24O4/c1-9(2)15-13(19)8-12-6-7-14(21-11(4)18)10(3)17(12,5)16(15)20/h8,10,14,16,20H,6-7H2,1-5H3/t10-,14+,16-,17+/m0/s1
InChIKeyNNGHEUBMPRTIIB-KYTKNBDNSA-N
XLogP2.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate (CID 139587747) is [(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)[C@H](O)[C@]2(C)[C@H]1C.
What is the InChIKey of [(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is NNGHEUBMPRTIIB-KYTKNBDNSA-N. The full InChI is InChI=1S/C17H24O4/c1-9(2)15-13(19)8-12-6-7-14(21-11(4)18)10(3)17(12,5)16(15)20/h8,10,14,16,20H,6-7H2,1-5H3/t10-,14+,16-,17+/m0/s1.
What are the key properties of [(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate?
[(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,8R,8aR)-8-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 139587747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).