3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione

C21H20O7 — CID 11047238

IUPAC3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione
SMILESCOCOc1cc(C2OCCCO2)cc2c1C(=O)c1c(OC)cccc1C2=O
InChIInChI=1S/C21H20O7/c1-24-11-28-16-10-12(21-26-7-4-8-27-21)9-14-18(16)20(23)17-13(19(14)22)5-3-6-15(17)25-2/h3,5-6,9-10,21H,4,7-8,11H2,1-2H3
InChIKeyGBECMTIXHJCVDD-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.89
Rot. Bonds5

About 3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione

3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione (PubChem CID 11047238) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione
PubChem CID11047238
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione
SMILESCOCOc1cc(C2OCCCO2)cc2c1C(=O)c1c(OC)cccc1C2=O
InChIInChI=1S/C21H20O7/c1-24-11-28-16-10-12(21-26-7-4-8-27-21)9-14-18(16)20(23)17-13(19(14)22)5-3-6-15(17)25-2/h3,5-6,9-10,21H,4,7-8,11H2,1-2H3
InChIKeyGBECMTIXHJCVDD-UHFFFAOYSA-N
XLogP2.89
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione
CID 10791289
11-methoxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
CID 10565565
1,5-dimethoxyfluoren-9-one
CID 19594782
5-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),4(9),5,7,13-pentaene-3,10-dione
CID 85139008
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601
3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione
CID 155664851
1-(oxiran-2-ylmethoxy)anthracene-9,10-dione
CID 13423602
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
2-(1-hydroxyethyl)-8-methoxybenzo[f][1]benzofuran-4,9-dione
CID 14861205
(3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 102140355
1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
CID 100970619
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione?
The IUPAC name of 3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione (CID 11047238) is 3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione.
What is the SMILES notation for 3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione?
The canonical SMILES for 3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione is COCOc1cc(C2OCCCO2)cc2c1C(=O)c1c(OC)cccc1C2=O.
What is the InChIKey of 3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione?
The InChIKey is GBECMTIXHJCVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-24-11-28-16-10-12(21-26-7-4-8-27-21)9-14-18(16)20(23)17-13(19(14)22)5-3-6-15(17)25-2/h3,5-6,9-10,21H,4,7-8,11H2,1-2H3.
What are the key properties of 3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione?
3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione has a molecular weight of 384.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxan-2-yl)-8-methoxy-1-(methoxymethoxy)anthracene-9,10-dione is sourced from PubChem (CID 11047238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).