[(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate

C20H26O3 — CID 162879101

IUPAC[(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
SMILESC=C(C)C1=CC(=O)C2=CCC[C@H](C)[C@@]2(C)[C@@H]1OC(=O)/C(C)=C\C
InChIInChI=1S/C20H26O3/c1-7-13(4)19(22)23-18-15(12(2)3)11-17(21)16-10-8-9-14(5)20(16,18)6/h7,10-11,14,18H,2,8-9H2,1,3-6H3/b13-7-/t14-,18+,20+/m0/s1
InChIKeyLHZDXRMTFYWFRM-KSEJUSODSA-N
MW314.43 g/mol
LogP4.31
Rot. Bonds3

About [(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate

[(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162879101) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is [(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID162879101
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name[(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
SMILESC=C(C)C1=CC(=O)C2=CCC[C@H](C)[C@@]2(C)[C@@H]1OC(=O)/C(C)=C\C
InChIInChI=1S/C20H26O3/c1-7-13(4)19(22)23-18-15(12(2)3)11-17(21)16-10-8-9-14(5)20(16,18)6/h7,10-11,14,18H,2,8-9H2,1,3-6H3/b13-7-/t14-,18+,20+/m0/s1
InChIKeyLHZDXRMTFYWFRM-KSEJUSODSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate (CID 162879101) is [(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate is C=C(C)C1=CC(=O)C2=CCC[C@H](C)[C@@]2(C)[C@@H]1OC(=O)/C(C)=C\C.
What is the InChIKey of [(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is LHZDXRMTFYWFRM-KSEJUSODSA-N. The full InChI is InChI=1S/C20H26O3/c1-7-13(4)19(22)23-18-15(12(2)3)11-17(21)16-10-8-9-14(5)20(16,18)6/h7,10-11,14,18H,2,8-9H2,1,3-6H3/b13-7-/t14-,18+,20+/m0/s1.
What are the key properties of [(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate?
[(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 314.43 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S,8aR)-8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,6,7,8-tetrahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162879101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).