(3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione

C28H18O12 — CID 125181857

IUPAC(3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione
SMILESC[C@H]1Cc2cc(O)c3c(c2C(=O)O1)C(=O)C(=O)C(C1=C(O)c2c(O)cc4c(c2C(=O)C1=O)C(=O)O[C@@H](C)C4)=C3O
InChIInChI=1S/C28H18O12/c1-7-3-9-5-11(29)15-17(13(9)27(37)39-7)23(33)25(35)19(21(15)31)20-22(32)16-12(30)6-10-4-8(2)40-28(38)14(10)18(16)24(34)26(20)36/h5-8,29-32H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyLRSMMSOKJBQFJZ-YUMQZZPRSA-N
MW546.44 g/mol
LogP2.07
Rot. Bonds1

About (3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione

(3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione (PubChem CID 125181857) has the molecular formula C28H18O12 and a molecular weight of 546.44 g/mol. Its IUPAC name is (3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione.

Molecular Properties

Compound Name(3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione
PubChem CID125181857
Molecular FormulaC28H18O12
Molecular Weight546.44 g/mol
Exact Mass546.08
IUPAC Name(3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione
SMILESC[C@H]1Cc2cc(O)c3c(c2C(=O)O1)C(=O)C(=O)C(C1=C(O)c2c(O)cc4c(c2C(=O)C1=O)C(=O)O[C@@H](C)C4)=C3O
InChIInChI=1S/C28H18O12/c1-7-3-9-5-11(29)15-17(13(9)27(37)39-7)23(33)25(35)19(21(15)31)20-22(32)16-12(30)6-10-4-8(2)40-28(38)14(10)18(16)24(34)26(20)36/h5-8,29-32H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyLRSMMSOKJBQFJZ-YUMQZZPRSA-N
XLogP2.07
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.44
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione with MolForge

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Related Compounds

(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
6-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl)-9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
CID 102072097
(4R,8R,18R,22R,26R)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.010,15]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone
CID 102193613
(4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone
CID 139266818
(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
CID 118203978
14,16-dihydroxy-4,8-dimethyl-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6,10-trione
CID 163149872
3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione
CID 162975052
1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione
CID 163050525
5-hydroxy-2,2,8-trimethyl-3,4,8,9-tetrahydropyrano[3,4-g]chromen-6-one
CID 11623082
(3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 164517324
5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 11687510

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione?
The IUPAC name of (3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione (CID 125181857) is (3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione.
What is the SMILES notation for (3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione?
The canonical SMILES for (3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione is C[C@H]1Cc2cc(O)c3c(c2C(=O)O1)C(=O)C(=O)C(C1=C(O)c2c(O)cc4c(c2C(=O)C1=O)C(=O)O[C@@H](C)C4)=C3O.
What is the InChIKey of (3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione?
The InChIKey is LRSMMSOKJBQFJZ-YUMQZZPRSA-N. The full InChI is InChI=1S/C28H18O12/c1-7-3-9-5-11(29)15-17(13(9)27(37)39-7)23(33)25(35)19(21(15)31)20-22(32)16-12(30)6-10-4-8(2)40-28(38)14(10)18(16)24(34)26(20)36/h5-8,29-32H,3-4H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione?
(3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione has a molecular weight of 546.44 g/mol, XLogP of 2.07, 1 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione is sourced from PubChem (CID 125181857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).