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

C19H26O4 — CID 10853017

IUPAC[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-3-methoxyprop-2-enoate
SMILESCO/C=C/C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C19H26O4/c1-12(2)15-11-19(4)13(3)17(23-18(21)8-9-22-5)7-6-14(19)10-16(15)20/h8-10,13,17H,6-7,11H2,1-5H3/b9-8+/t13-,17+,19+/m0/s1
InChIKeyXDAKULHDDVMADA-IJIKXCSASA-N
MW318.41 g/mol
LogP3.73
Rot. Bonds3

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

[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-3-methoxyprop-2-enoate (PubChem CID 10853017) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-3-methoxyprop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-3-methoxyprop-2-enoate
PubChem CID10853017
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-3-methoxyprop-2-enoate
SMILESCO/C=C/C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C19H26O4/c1-12(2)15-11-19(4)13(3)17(23-18(21)8-9-22-5)7-6-14(19)10-16(15)20/h8-10,13,17H,6-7,11H2,1-5H3/b9-8+/t13-,17+,19+/m0/s1
InChIKeyXDAKULHDDVMADA-IJIKXCSASA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-3-methoxyprop-2-enoate?
The IUPAC name of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-3-methoxyprop-2-enoate (CID 10853017) is [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-3-methoxyprop-2-enoate.
What is the SMILES notation for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-3-methoxyprop-2-enoate?
The canonical SMILES for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-3-methoxyprop-2-enoate is CO/C=C/C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C.
What is the InChIKey of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-3-methoxyprop-2-enoate?
The InChIKey is XDAKULHDDVMADA-IJIKXCSASA-N. The full InChI is InChI=1S/C19H26O4/c1-12(2)15-11-19(4)13(3)17(23-18(21)8-9-22-5)7-6-14(19)10-16(15)20/h8-10,13,17H,6-7,11H2,1-5H3/b9-8+/t13-,17+,19+/m0/s1.
What are the key properties of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-3-methoxyprop-2-enoate?
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-3-methoxyprop-2-enoate has a molecular weight of 318.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-3-methoxyprop-2-enoate is sourced from PubChem (CID 10853017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).