(8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione

C30H20O10 — CID 139587365

IUPAC(8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione
SMILESCc1cc(O)c2c(c1)[C@@H]([C@]13Cc4cc(O)c5c(c4[C@H]1C=CC(=O)[C@H]3O)C(=O)c1c(O)ccc(O)c1C5=O)OC2=O
InChIInChI=1S/C30H20O10/c1-10-6-12-20(17(34)7-10)29(39)40-28(12)30-9-11-8-18(35)23-24(19(11)13(30)2-3-16(33)27(30)38)26(37)22-15(32)5-4-14(31)21(22)25(23)36/h2-8,13,27-28,31-32,34-35,38H,9H2,1H3/t13-,27-,28+,30-/m1/s1
InChIKeyZWZYASXOHAGODF-UTSPDALJSA-N
MW540.48 g/mol
LogP2.63
Rot. Bonds1

About (8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione

(8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione (PubChem CID 139587365) has the molecular formula C30H20O10 and a molecular weight of 540.48 g/mol. Its IUPAC name is (8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione.

Molecular Properties

Compound Name(8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione
PubChem CID139587365
Molecular FormulaC30H20O10
Molecular Weight540.48 g/mol
Exact Mass540.11
IUPAC Name(8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione
SMILESCc1cc(O)c2c(c1)[C@@H]([C@]13Cc4cc(O)c5c(c4[C@H]1C=CC(=O)[C@H]3O)C(=O)c1c(O)ccc(O)c1C5=O)OC2=O
InChIInChI=1S/C30H20O10/c1-10-6-12-20(17(34)7-10)29(39)40-28(12)30-9-11-8-18(35)23-24(19(11)13(30)2-3-16(33)27(30)38)26(37)22-15(32)5-4-14(31)21(22)25(23)36/h2-8,13,27-28,31-32,34-35,38H,9H2,1H3/t13-,27-,28+,30-/m1/s1
InChIKeyZWZYASXOHAGODF-UTSPDALJSA-N
XLogP2.63
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.48
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione?
The IUPAC name of (8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione (CID 139587365) is (8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione.
What is the SMILES notation for (8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione?
The canonical SMILES for (8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione is Cc1cc(O)c2c(c1)[C@@H]([C@]13Cc4cc(O)c5c(c4[C@H]1C=CC(=O)[C@H]3O)C(=O)c1c(O)ccc(O)c1C5=O)OC2=O.
What is the InChIKey of (8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione?
The InChIKey is ZWZYASXOHAGODF-UTSPDALJSA-N. The full InChI is InChI=1S/C30H20O10/c1-10-6-12-20(17(34)7-10)29(39)40-28(12)30-9-11-8-18(35)23-24(19(11)13(30)2-3-16(33)27(30)38)26(37)22-15(32)5-4-14(31)21(22)25(23)36/h2-8,13,27-28,31-32,34-35,38H,9H2,1H3/t13-,27-,28+,30-/m1/s1.
What are the key properties of (8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione?
(8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione has a molecular weight of 540.48 g/mol, XLogP of 2.63, 1 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione is sourced from PubChem (CID 139587365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).