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

C23H22O7 — CID 174671596

IUPAC5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate
SMILESCC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.O=COc1ccccc1
InChIInChI=1S/C16H16O5.C7H6O2/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;8-6-9-7-4-2-1-3-5-7/h3,5-7,10,17-19H,4H2,1-2H3;1-6H/t10-;/m1./s1
InChIKeyYMQJGZYGKHNRLI-HNCPQSOCSA-N
MW410.42 g/mol
LogP3.34
Rot. Bonds5

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

5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate (PubChem CID 174671596) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate.

Molecular Properties

Compound Name5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate
PubChem CID174671596
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate
SMILESCC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.O=COc1ccccc1
InChIInChI=1S/C16H16O5.C7H6O2/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;8-6-9-7-4-2-1-3-5-7/h3,5-7,10,17-19H,4H2,1-2H3;1-6H/t10-;/m1./s1
InChIKeyYMQJGZYGKHNRLI-HNCPQSOCSA-N
XLogP3.34
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.34
H-Bond Donors ≤ 53
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': '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;phenyl formate?
The IUPAC name of 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate (CID 174671596) is 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate.
What is the SMILES notation for 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate?
The canonical SMILES for 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate is CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.O=COc1ccccc1.
What is the InChIKey of 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate?
The InChIKey is YMQJGZYGKHNRLI-HNCPQSOCSA-N. The full InChI is InChI=1S/C16H16O5.C7H6O2/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;8-6-9-7-4-2-1-3-5-7/h3,5-7,10,17-19H,4H2,1-2H3;1-6H/t10-;/m1./s1.
What are the key properties of 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate?
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate has a molecular weight of 410.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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;phenyl formate is sourced from PubChem (CID 174671596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).