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

C16H18O6 — CID 146295224

IUPAC5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate
SMILESCC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.O
InChIInChI=1S/C16H16O5.H2O/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;/h3,5-7,10,17-19H,4H2,1-2H3;1H2/t10-;/m1./s1
InChIKeyPZIPDLUZJHSSDI-HNCPQSOCSA-N
MW306.31 g/mol
LogP1.30
Rot. Bonds3

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

5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate (PubChem CID 146295224) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate.

Molecular Properties

Compound Name5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate
PubChem CID146295224
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate
SMILESCC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.O
InChIInChI=1S/C16H16O5.H2O/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;/h3,5-7,10,17-19H,4H2,1-2H3;1H2/t10-;/m1./s1
InChIKeyPZIPDLUZJHSSDI-HNCPQSOCSA-N
XLogP1.30
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate?
The IUPAC name of 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate (CID 146295224) is 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate.
What is the SMILES notation for 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate?
The canonical SMILES for 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate is CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.O.
What is the InChIKey of 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate?
The InChIKey is PZIPDLUZJHSSDI-HNCPQSOCSA-N. The full InChI is InChI=1S/C16H16O5.H2O/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;/h3,5-7,10,17-19H,4H2,1-2H3;1H2/t10-;/m1./s1.
What are the key properties of 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate?
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate has a molecular weight of 306.31 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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;hydrate is sourced from PubChem (CID 146295224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).