[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate

C22H20O6S — CID 71555097

IUPAC[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate
SMILESCC(C)=CC[C@@H](OC(=O)Cc1ccsc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C22H20O6S/c1-12(2)3-6-18(28-19(26)9-13-7-8-29-11-13)14-10-17(25)20-15(23)4-5-16(24)21(20)22(14)27/h3-5,7-8,10-11,18,23-24H,6,9H2,1-2H3/t18-/m1/s1
InChIKeyQYMMHWJBABSHFS-GOSISDBHSA-N
MW412.46 g/mol
LogP3.98
Rot. Bonds6

About [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate (PubChem CID 71555097) has the molecular formula C22H20O6S and a molecular weight of 412.46 g/mol. Its IUPAC name is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate
PubChem CID71555097
Molecular FormulaC22H20O6S
Molecular Weight412.46 g/mol
Exact Mass412.10
IUPAC Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate
SMILESCC(C)=CC[C@@H](OC(=O)Cc1ccsc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C22H20O6S/c1-12(2)3-6-18(28-19(26)9-13-7-8-29-11-13)14-10-17(25)20-15(23)4-5-16(24)21(20)22(14)27/h3-5,7-8,10-11,18,23-24H,6,9H2,1-2H3/t18-/m1/s1
InChIKeyQYMMHWJBABSHFS-GOSISDBHSA-N
XLogP3.98
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate?
The IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate (CID 71555097) is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate is CC(C)=CC[C@@H](OC(=O)Cc1ccsc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate?
The InChIKey is QYMMHWJBABSHFS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20O6S/c1-12(2)3-6-18(28-19(26)9-13-7-8-29-11-13)14-10-17(25)20-15(23)4-5-16(24)21(20)22(14)27/h3-5,7-8,10-11,18,23-24H,6,9H2,1-2H3/t18-/m1/s1.
What are the key properties of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate?
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate has a molecular weight of 412.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 71555097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).