[(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate

C21H22O6 — CID 163044482

IUPAC[(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@]1(c2cc(O)c3c(c2O)C(=O)C=CC3=O)CCC1(C)C
InChIInChI=1S/C21H22O6/c1-5-11(2)19(26)27-21(9-8-20(21,3)4)12-10-15(24)16-13(22)6-7-14(23)17(16)18(12)25/h5-7,10,24-25H,8-9H2,1-4H3/t21-/m0/s1
InChIKeyLHIVOYFZCXVDIY-NRFANRHFSA-N
MW370.40 g/mol
LogP3.56
Rot. Bonds3

About [(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate

[(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate (PubChem CID 163044482) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is [(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate
PubChem CID163044482
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name[(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@]1(c2cc(O)c3c(c2O)C(=O)C=CC3=O)CCC1(C)C
InChIInChI=1S/C21H22O6/c1-5-11(2)19(26)27-21(9-8-20(21,3)4)12-10-15(24)16-13(22)6-7-14(23)17(16)18(12)25/h5-7,10,24-25H,8-9H2,1-4H3/t21-/m0/s1
InChIKeyLHIVOYFZCXVDIY-NRFANRHFSA-N
XLogP3.56
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate?
The IUPAC name of [(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate (CID 163044482) is [(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate.
What is the SMILES notation for [(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate?
The canonical SMILES for [(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@]1(c2cc(O)c3c(c2O)C(=O)C=CC3=O)CCC1(C)C.
What is the InChIKey of [(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate?
The InChIKey is LHIVOYFZCXVDIY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22O6/c1-5-11(2)19(26)27-21(9-8-20(21,3)4)12-10-15(24)16-13(22)6-7-14(23)17(16)18(12)25/h5-7,10,24-25H,8-9H2,1-4H3/t21-/m0/s1.
What are the key properties of [(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate?
[(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate has a molecular weight of 370.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)-2,2-dimethylcyclobutyl] 2-methylbut-2-enoate is sourced from PubChem (CID 163044482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).