5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione

C27H26O7 — CID 72711768

IUPAC5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione
SMILESCOC[C@H]1O[C@@H](c2c(O)c3c(c4ccccc24)C(=O)c2ccccc2C3=O)C[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C27H26O7/c1-31-13-20-27(33-3)19(32-2)12-18(34-20)21-14-8-4-5-9-15(14)22-23(26(21)30)25(29)17-11-7-6-10-16(17)24(22)28/h4-11,18-20,27,30H,12-13H2,1-3H3/t18-,19-,20-,27+/m1/s1
InChIKeyOQSSKXXIYNKZJE-SWOWEMQBSA-N
MW462.50 g/mol
LogP3.83
Rot. Bonds5

About 5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione

5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione (PubChem CID 72711768) has the molecular formula C27H26O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is 5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione
PubChem CID72711768
Molecular FormulaC27H26O7
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Name5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione
SMILESCOC[C@H]1O[C@@H](c2c(O)c3c(c4ccccc24)C(=O)c2ccccc2C3=O)C[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C27H26O7/c1-31-13-20-27(33-3)19(32-2)12-18(34-20)21-14-8-4-5-9-15(14)22-23(26(21)30)25(29)17-11-7-6-10-16(17)24(22)28/h4-11,18-20,27,30H,12-13H2,1-3H3/t18-,19-,20-,27+/m1/s1
InChIKeyOQSSKXXIYNKZJE-SWOWEMQBSA-N
XLogP3.83
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione
CID 102502794
6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione
CID 102502798
bromomethyl-[5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]furan-2-yl]-dimethylsilane
CID 101261985
[4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate
CID 90660915
anthracene-9,10-diol;anthracene-9,10-dione
CID 88635748
1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione
CID 53390995
(2R,3S,4R,6R)-6-[4-[(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]furan-2-yl]-3,4-dimethoxy-2-(methoxymethyl)oxane
CID 101261998
ethane;3-methoxy-2-(methoxymethyl)-5-(3-methoxynaphthalen-2-yl)oxolane
CID 171823736
3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione
CID 122385835
1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione
CID 122385836
(2R,3R,4R,6R)-3,4-dimethoxy-2-(methoxymethyl)-6-propan-2-yloxyoxane
CID 121003650
2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione
CID 102409191

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione?
The IUPAC name of 5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione (CID 72711768) is 5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione?
The canonical SMILES for 5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione is COC[C@H]1O[C@@H](c2c(O)c3c(c4ccccc24)C(=O)c2ccccc2C3=O)C[C@@H](OC)[C@@H]1OC.
What is the InChIKey of 5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione?
The InChIKey is OQSSKXXIYNKZJE-SWOWEMQBSA-N. The full InChI is InChI=1S/C27H26O7/c1-31-13-20-27(33-3)19(32-2)12-18(34-20)21-14-8-4-5-9-15(14)22-23(26(21)30)25(29)17-11-7-6-10-16(17)24(22)28/h4-11,18-20,27,30H,12-13H2,1-3H3/t18-,19-,20-,27+/m1/s1.
What are the key properties of 5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione?
5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione has a molecular weight of 462.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 72711768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).