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

C18H22O6 — CID 146295223

IUPAC5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol
SMILESCC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.CCO
InChIInChI=1S/C16H16O5.C2H6O/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;1-2-3/h3,5-7,10,17-19H,4H2,1-2H3;3H,2H2,1H3/t10-;/m0./s1
InChIKeyPJZZDMHCDFRXKE-PPHPATTJSA-N
MW334.37 g/mol
LogP2.12
Rot. Bonds3

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

5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol (PubChem CID 146295223) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol.

Molecular Properties

Compound Name5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol
PubChem CID146295223
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol
SMILESCC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.CCO
InChIInChI=1S/C16H16O5.C2H6O/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;1-2-3/h3,5-7,10,17-19H,4H2,1-2H3;3H,2H2,1H3/t10-;/m0./s1
InChIKeyPJZZDMHCDFRXKE-PPHPATTJSA-N
XLogP2.12
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.12
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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;methoxymethane
CID 174526528
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid
CID 174651969
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid
CID 174804181
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate
CID 174671596
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate
CID 174671597
5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione
CID 134067916
5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione
CID 10564379
2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione
CID 69229304
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] pentanoate
CID 21468086
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate
CID 10094894
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate
CID 10457437

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol?
The IUPAC name of 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol (CID 146295223) is 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol.
What is the SMILES notation for 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol?
The canonical SMILES for 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol is CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.CCO.
What is the InChIKey of 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol?
The InChIKey is PJZZDMHCDFRXKE-PPHPATTJSA-N. The full InChI is InChI=1S/C16H16O5.C2H6O/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;1-2-3/h3,5-7,10,17-19H,4H2,1-2H3;3H,2H2,1H3/t10-;/m0./s1.
What are the key properties of 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol?
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol has a molecular weight of 334.37 g/mol, XLogP of 2.12, 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-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol is sourced from PubChem (CID 146295223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).