2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione

C21H20O6 — CID 100970606

IUPAC2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
SMILESC=CCOc1cccc2c1C(=O)c1ccc(C(O)C(C)O)c(OC)c1C2=O
InChIInChI=1S/C21H20O6/c1-4-10-27-15-7-5-6-12-16(15)19(24)13-8-9-14(18(23)11(2)22)21(26-3)17(13)20(12)25/h4-9,11,18,22-23H,1,10H2,2-3H3
InChIKeyYHMXOISAHKZOJR-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.45
Rot. Bonds6

About 2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione

2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione (PubChem CID 100970606) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
PubChem CID100970606
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
SMILESC=CCOc1cccc2c1C(=O)c1ccc(C(O)C(C)O)c(OC)c1C2=O
InChIInChI=1S/C21H20O6/c1-4-10-27-15-7-5-6-12-16(15)19(24)13-8-9-14(18(23)11(2)22)21(26-3)17(13)20(12)25/h4-9,11,18,22-23H,1,10H2,2-3H3
InChIKeyYHMXOISAHKZOJR-UHFFFAOYSA-N
XLogP2.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
CID 100970619
1-hydroxy-5-prop-2-enoxy-2-prop-2-enylanthracene-9,10-dione
CID 11023639
1-(3-methylbut-2-enoxy)anthracene-9,10-dione
CID 86244771
1-hydroxy-5-methoxy-2-prop-2-enylanthracene-9,10-dione
CID 100970620
1-hydroxy-2-(1-hydroxyethyl)-8-methoxyanthracene-9,10-dione
CID 11300971
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
1,5-bis(2-methylprop-2-enoxy)anthracene-9,10-dione
CID 11131833
3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione
CID 122195411
1-[(E)-hex-2-enoxy]anthracene-9,10-dione
CID 15716447
1-methoxy-2,3-bis(prop-2-enoxy)benzene
CID 11160335
1,5-dimethoxyfluoren-9-one
CID 19594782
1,5-bis(2-chloroprop-2-enoxy)anthracene-9,10-dione
CID 10937982

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione?
The IUPAC name of 2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione (CID 100970606) is 2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione.
What is the SMILES notation for 2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione?
The canonical SMILES for 2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione is C=CCOc1cccc2c1C(=O)c1ccc(C(O)C(C)O)c(OC)c1C2=O.
What is the InChIKey of 2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione?
The InChIKey is YHMXOISAHKZOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-4-10-27-15-7-5-6-12-16(15)19(24)13-8-9-14(18(23)11(2)22)21(26-3)17(13)20(12)25/h4-9,11,18,22-23H,1,10H2,2-3H3.
What are the key properties of 2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione?
2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione has a molecular weight of 368.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione is sourced from PubChem (CID 100970606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).