5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione

C16H16O5 — CID 134067916

IUPAC5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione
SMILES[2H]C(CC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)=C(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C16H16O5/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/i1D3,2D3,3D
InChIKeyNEZONWMXZKDMKF-YYWVXINBSA-N
MW295.34 g/mol
LogP2.12
Rot. Bonds5

About 5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione

5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione (PubChem CID 134067916) has the molecular formula C16H16O5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione
PubChem CID134067916
Molecular FormulaC16H16O5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione
SMILES[2H]C(CC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)=C(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C16H16O5/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/i1D3,2D3,3D
InChIKeyNEZONWMXZKDMKF-YYWVXINBSA-N
XLogP2.12
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.12
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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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-[(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
5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione
CID 10564379
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-[(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
2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione
CID 69229304
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate
CID 71555097
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate
CID 66547094

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione?
The IUPAC name of 5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione (CID 134067916) is 5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione.
What is the SMILES notation for 5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione?
The canonical SMILES for 5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione is [2H]C(CC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)=C(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione?
The InChIKey is NEZONWMXZKDMKF-YYWVXINBSA-N. The full InChI is InChI=1S/C16H16O5/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/i1D3,2D3,3D.
What are the key properties of 5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione?
5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione has a molecular weight of 295.34 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-2-[3,5,5,5-tetradeuterio-1-hydroxy-4-(trideuteriomethyl)pent-3-enyl]naphthalene-1,4-dione is sourced from PubChem (CID 134067916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).