9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione

C24H24O7 — CID 101022579

IUPAC9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
SMILESO=C1c2ccc3c(c2C(=O)c2ccc([C@H]4C[C@@H](O)[C@H](O)[C@@H](CO)O4)c(O)c21)CCCC3
InChIInChI=1S/C24H24O7/c25-10-18-24(30)16(26)9-17(31-18)13-7-8-15-20(21(13)27)23(29)14-6-5-11-3-1-2-4-12(11)19(14)22(15)28/h5-8,16-18,24-27,30H,1-4,9-10H2/t16-,17-,18-,24+/m1/s1
InChIKeyODYBJARGEVIWCG-RTPKDJLFSA-N
MW424.45 g/mol
LogP1.59
Rot. Bonds2

About 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione

9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione (PubChem CID 101022579) has the molecular formula C24H24O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
PubChem CID101022579
Molecular FormulaC24H24O7
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Name9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
SMILESO=C1c2ccc3c(c2C(=O)c2ccc([C@H]4C[C@@H](O)[C@H](O)[C@@H](CO)O4)c(O)c21)CCCC3
InChIInChI=1S/C24H24O7/c25-10-18-24(30)16(26)9-17(31-18)13-7-8-15-20(21(13)27)23(29)14-6-5-11-3-1-2-4-12(11)19(14)22(15)28/h5-8,16-18,24-27,30H,1-4,9-10H2/t16-,17-,18-,24+/m1/s1
InChIKeyODYBJARGEVIWCG-RTPKDJLFSA-N
XLogP1.59
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione
CID 53390994
6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 11792662
(3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162931640
(2R,3S,4R)-6-(4-fluorophenyl)-2-(hydroxymethyl)oxane-3,4-diol
CID 101183405
4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione
CID 101490338
1-hydroxy-7-(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162836595
1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone
CID 137410201
[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-oxo-10H-anthracen-2-yl]phosphonic acid
CID 175540307
9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione
CID 139590638
4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile
CID 166735989
6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyridin-2-one
CID 90963679
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 3262722

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
The IUPAC name of 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione (CID 101022579) is 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
The canonical SMILES for 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione is O=C1c2ccc3c(c2C(=O)c2ccc([C@H]4C[C@@H](O)[C@H](O)[C@@H](CO)O4)c(O)c21)CCCC3.
What is the InChIKey of 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
The InChIKey is ODYBJARGEVIWCG-RTPKDJLFSA-N. The full InChI is InChI=1S/C24H24O7/c25-10-18-24(30)16(26)9-17(31-18)13-7-8-15-20(21(13)27)23(29)14-6-5-11-3-1-2-4-12(11)19(14)22(15)28/h5-8,16-18,24-27,30H,1-4,9-10H2/t16-,17-,18-,24+/m1/s1.
What are the key properties of 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione has a molecular weight of 424.45 g/mol, XLogP of 1.59, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 101022579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).