[(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate

C19H26O3 — CID 162853160

IUPAC[(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H]1CC(C)=C2CC(=O)C(C)=C[C@@H]2[C@H]1C(C)C
InChIInChI=1S/C19H26O3/c1-6-7-18(21)22-17-9-12(4)14-10-16(20)13(5)8-15(14)19(17)11(2)3/h6-8,11,15,17,19H,9-10H2,1-5H3/b7-6+/t15-,17-,19+/m0/s1
InChIKeyZHFWUAVHXOJRBC-WPIQMGCNSA-N
MW302.41 g/mol
LogP4.00
Rot. Bonds3

About [(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate

[(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate (PubChem CID 162853160) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is [(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate
PubChem CID162853160
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name[(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H]1CC(C)=C2CC(=O)C(C)=C[C@@H]2[C@H]1C(C)C
InChIInChI=1S/C19H26O3/c1-6-7-18(21)22-17-9-12(4)14-10-16(20)13(5)8-15(14)19(17)11(2)3/h6-8,11,15,17,19H,9-10H2,1-5H3/b7-6+/t15-,17-,19+/m0/s1
InChIKeyZHFWUAVHXOJRBC-WPIQMGCNSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate with MolForge

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Related Compounds

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Neocnidilide
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(+)-Petasin
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Isopetasin
CID 5318627
MKN-003a
CID 11075054
Xanthinosin
CID 44453629
8-epi-Xanthatin
CID 11694445
Neotussilagolactone
CID 131751132

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate?
The IUPAC name of [(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate (CID 162853160) is [(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate.
What is the SMILES notation for [(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate?
The canonical SMILES for [(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@H]1CC(C)=C2CC(=O)C(C)=C[C@@H]2[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate?
The InChIKey is ZHFWUAVHXOJRBC-WPIQMGCNSA-N. The full InChI is InChI=1S/C19H26O3/c1-6-7-18(21)22-17-9-12(4)14-10-16(20)13(5)8-15(14)19(17)11(2)3/h6-8,11,15,17,19H,9-10H2,1-5H3/b7-6+/t15-,17-,19+/m0/s1.
What are the key properties of [(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate?
[(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate has a molecular weight of 302.41 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,8aR)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-but-2-enoate is sourced from PubChem (CID 162853160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).