5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate

C23H22O8 — CID 174671597

IUPAC5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate
SMILESCC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.O=C(O)Oc1ccccc1
InChIInChI=1S/C16H16O5.C7H6O3/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;8-7(9)10-6-4-2-1-3-5-6/h3,5-7,10,17-19H,4H2,1-2H3;1-5H,(H,8,9)
InChIKeyFTFUAHSZLFRENF-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.86
Rot. Bonds4

About 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate

5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate (PubChem CID 174671597) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate.

Molecular Properties

Compound Name5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate
PubChem CID174671597
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate
SMILESCC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.O=C(O)Oc1ccccc1
InChIInChI=1S/C16H16O5.C7H6O3/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;8-7(9)10-6-4-2-1-3-5-6/h3,5-7,10,17-19H,4H2,1-2H3;1-5H,(H,8,9)
InChIKeyFTFUAHSZLFRENF-UHFFFAOYSA-N
XLogP3.86
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.86
H-Bond Donors ≤ 54
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate
CID 174671596
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;methoxymethane
CID 174526528
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate
CID 146295224
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid
CID 174651969
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol
CID 146295223
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid
CID 174804181
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate
CID 10341278
5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione
CID 134067916
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate
CID 66547094
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] pentanoate
CID 21468086
5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione
CID 67740333
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate
CID 10094894

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate?
The IUPAC name of 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate (CID 174671597) is 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate.
What is the SMILES notation for 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate?
The canonical SMILES for 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate is CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.O=C(O)Oc1ccccc1.
What is the InChIKey of 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate?
The InChIKey is FTFUAHSZLFRENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5.C7H6O3/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;8-7(9)10-6-4-2-1-3-5-6/h3,5-7,10,17-19H,4H2,1-2H3;1-5H,(H,8,9).
What are the key properties of 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate?
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate has a molecular weight of 426.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate is sourced from PubChem (CID 174671597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).