1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione

C20H18O6 — CID 162978758

IUPAC1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione
SMILESO=C1CC(O)C2C3=CC=C(O)C4C(=O)CC(O)C(c5ccc(O)c1c52)C34
InChIInChI=1S/C20H18O6/c21-9-3-1-7-15-11(23)5-14(26)20-10(22)4-2-8(18(15)20)16-12(24)6-13(25)19(9)17(7)16/h1-4,11-12,15-17,19,21-24H,5-6H2
InChIKeyDWOCCFIVAZHADR-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.47
Rot. Bonds

About 1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione

1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione (PubChem CID 162978758) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione.

Molecular Properties

Compound Name1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione
PubChem CID162978758
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione
SMILESO=C1CC(O)C2C3=CC=C(O)C4C(=O)CC(O)C(c5ccc(O)c1c52)C34
InChIInChI=1S/C20H18O6/c21-9-3-1-7-15-11(23)5-14(26)20-10(22)4-2-8(18(15)20)16-12(24)6-13(25)19(9)17(7)16/h1-4,11-12,15-17,19,21-24H,5-6H2
InChIKeyDWOCCFIVAZHADR-UHFFFAOYSA-N
XLogP1.47
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione with MolForge

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Related Compounds

(9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione
CID 163036541
1-amino-5-anilino-4,8-dihydroxy-4a,9a-dihydroanthracene-9,10-dione
CID 4147427
(10S,11R)-7,10,15,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaene-9,17-dione
CID 156581539
8-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 130036440
(17R,19R)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
CID 23651308
(11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
CID 57333868
(4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 98525501
(4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one
CID 11198523
5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione
CID 14412241
7-hydroxy-4-methyl-3-pentyl-2,3-dihydroinden-1-one
CID 10955432
5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one
CID 66524912
(2S,4R)-2,4,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 11275563

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione?
The IUPAC name of 1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione (CID 162978758) is 1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione.
What is the SMILES notation for 1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione?
The canonical SMILES for 1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione is O=C1CC(O)C2C3=CC=C(O)C4C(=O)CC(O)C(c5ccc(O)c1c52)C34.
What is the InChIKey of 1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione?
The InChIKey is DWOCCFIVAZHADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c21-9-3-1-7-15-11(23)5-14(26)20-10(22)4-2-8(18(15)20)16-12(24)6-13(25)19(9)17(7)16/h1-4,11-12,15-17,19,21-24H,5-6H2.
What are the key properties of 1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione?
1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione has a molecular weight of 354.36 g/mol, XLogP of 1.47, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrahydroxy-1,2,3a,6b,7,8,12b,12c-octahydroperylene-3,9-dione is sourced from PubChem (CID 162978758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).