[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate

C21H22O6 — CID 91668469

IUPAC[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate
SMILESC=CC(=O)O[C@H](C1=CC(=O)c2c(O)ccc(O)c2C1=O)C(C)(C)C=C(C)C
InChIInChI=1S/C21H22O6/c1-6-16(25)27-20(21(4,5)10-11(2)3)12-9-15(24)17-13(22)7-8-14(23)18(17)19(12)26/h6-10,20,22-23H,1H2,2-5H3/t20-/m1/s1
InChIKeyPKTWFAFZWVRLPK-HXUWFJFHSA-N
MW370.40 g/mol
LogP3.49
Rot. Bonds5

About [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate

[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate (PubChem CID 91668469) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate
PubChem CID91668469
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate
SMILESC=CC(=O)O[C@H](C1=CC(=O)c2c(O)ccc(O)c2C1=O)C(C)(C)C=C(C)C
InChIInChI=1S/C21H22O6/c1-6-16(25)27-20(21(4,5)10-11(2)3)12-9-15(24)17-13(22)7-8-14(23)18(17)19(12)26/h6-10,20,22-23H,1H2,2-5H3/t20-/m1/s1
InChIKeyPKTWFAFZWVRLPK-HXUWFJFHSA-N
XLogP3.49
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate?
The IUPAC name of [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate (CID 91668469) is [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate.
What is the SMILES notation for [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate?
The canonical SMILES for [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate is C=CC(=O)O[C@H](C1=CC(=O)c2c(O)ccc(O)c2C1=O)C(C)(C)C=C(C)C.
What is the InChIKey of [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate?
The InChIKey is PKTWFAFZWVRLPK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22O6/c1-6-16(25)27-20(21(4,5)10-11(2)3)12-9-15(24)17-13(22)7-8-14(23)18(17)19(12)26/h6-10,20,22-23H,1H2,2-5H3/t20-/m1/s1.
What are the key properties of [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate?
[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate has a molecular weight of 370.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate is sourced from PubChem (CID 91668469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).