3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione

C25H26O9 — CID 10791289

IUPAC3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione
SMILESCOCOc1cccc2c1C(=O)C(=O)C(c1c(OCOC)cc(C)cc1C1OCCCO1)=C2O
InChIInChI=1S/C25H26O9/c1-14-10-16(25-31-8-5-9-32-25)19(18(11-14)34-13-30-3)21-22(26)15-6-4-7-17(33-12-29-2)20(15)23(27)24(21)28/h4,6-7,10-11,25-26H,5,8-9,12-13H2,1-3H3
InChIKeyPKTZSDHFZAZZLP-UHFFFAOYSA-N
MW470.47 g/mol
LogP3.59
Rot. Bonds8

About 3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione

3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione (PubChem CID 10791289) has the molecular formula C25H26O9 and a molecular weight of 470.47 g/mol. Its IUPAC name is 3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione.

Molecular Properties

Compound Name3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione
PubChem CID10791289
Molecular FormulaC25H26O9
Molecular Weight470.47 g/mol
Exact Mass470.16
IUPAC Name3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione
SMILESCOCOc1cccc2c1C(=O)C(=O)C(c1c(OCOC)cc(C)cc1C1OCCCO1)=C2O
InChIInChI=1S/C25H26O9/c1-14-10-16(25-31-8-5-9-32-25)19(18(11-14)34-13-30-3)21-22(26)15-6-4-7-17(33-12-29-2)20(15)23(27)24(21)28/h4,6-7,10-11,25-26H,5,8-9,12-13H2,1-3H3
InChIKeyPKTZSDHFZAZZLP-UHFFFAOYSA-N
XLogP3.59
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione
CID 11047238
2-acetyl-6-(methoxymethoxy)benzo[g][1]benzofuran-4,5-dione
CID 177435085
[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-bis(methoxymethoxy)phenyl]-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)phenyl]methanone
CID 10461086
(2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid
CID 57331780
(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium
CID 134839307
[3-(1,3-dioxolan-2-yl)-2-pyridinyl]-[2-(methoxymethoxy)-5-methylphenyl]methanone
CID 19701573
5-hydroxy-4,9-dimethoxy-2-methyl-10-oxobenzo[b]fluorene-11-diazonium
CID 10783760
2-[2-bromo-3-methoxy-4-(methoxymethoxy)phenyl]-1,3-dioxolane
CID 86225062
1-(oxiran-2-ylmethoxy)anthracene-9,10-dione
CID 13423602
ethyl 2-[2-(1,3-dioxan-2-yl)phenoxy]acetate
CID 137346136
2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane
CID 161492235
[2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate
CID 135016339

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione?
The IUPAC name of 3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione (CID 10791289) is 3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione.
What is the SMILES notation for 3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione?
The canonical SMILES for 3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione is COCOc1cccc2c1C(=O)C(=O)C(c1c(OCOC)cc(C)cc1C1OCCCO1)=C2O.
What is the InChIKey of 3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione?
The InChIKey is PKTZSDHFZAZZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O9/c1-14-10-16(25-31-8-5-9-32-25)19(18(11-14)34-13-30-3)21-22(26)15-6-4-7-17(33-12-29-2)20(15)23(27)24(21)28/h4,6-7,10-11,25-26H,5,8-9,12-13H2,1-3H3.
What are the key properties of 3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione?
3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione has a molecular weight of 470.47 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione is sourced from PubChem (CID 10791289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).