5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid

C17H18O7 — CID 174651969

IUPAC5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid
SMILESCC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.O=CO
InChIInChI=1S/C16H16O5.CH2O2/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;2-1-3/h3,5-7,10,17-19H,4H2,1-2H3;1H,(H,2,3)/t10-;/m1./s1
InChIKeyXQVITDDIPLWFJH-HNCPQSOCSA-N
MW334.32 g/mol
LogP1.82
Rot. Bonds3

About 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid

5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid (PubChem CID 174651969) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid.

Molecular Properties

Compound Name5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid
PubChem CID174651969
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid
SMILESCC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.O=CO
InChIInChI=1S/C16H16O5.CH2O2/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;2-1-3/h3,5-7,10,17-19H,4H2,1-2H3;1H,(H,2,3)/t10-;/m1./s1
InChIKeyXQVITDDIPLWFJH-HNCPQSOCSA-N
XLogP1.82
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.82
H-Bond Donors ≤ 54
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': 'aldehyde', '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 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid?
The IUPAC name of 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid (CID 174651969) is 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid.
What is the SMILES notation for 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid?
The canonical SMILES for 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid is CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.O=CO.
What is the InChIKey of 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid?
The InChIKey is XQVITDDIPLWFJH-HNCPQSOCSA-N. The full InChI is InChI=1S/C16H16O5.CH2O2/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;2-1-3/h3,5-7,10,17-19H,4H2,1-2H3;1H,(H,2,3)/t10-;/m1./s1.
What are the key properties of 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid?
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid has a molecular weight of 334.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid is sourced from PubChem (CID 174651969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).