(2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione

C33H24O10 — CID 145357057

IUPAC(2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione
SMILESCOc1cc(O)c2c(c1[C@@H]1C3=C(C(=O)c4c(O)cc(C)cc4C3=O)C3=C(C3O)[C@@H]1OC)C(=O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C33H24O10/c1-10-5-12-18(14(34)7-10)30(39)20-16(36)9-17(42-3)21(22(20)28(12)37)26-24-23(25-27(32(25)41)33(26)43-4)31(40)19-13(29(24)38)6-11(2)8-15(19)35/h5-9,26,32-36,41H,1-4H3/t26-,32?,33-/m1/s1
InChIKeyXLVQLMSJSUANSL-SWHYPYBNSA-N
MW580.55 g/mol
LogP3.36
Rot. Bonds3

About (2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione

(2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione (PubChem CID 145357057) has the molecular formula C33H24O10 and a molecular weight of 580.55 g/mol. Its IUPAC name is (2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione.

Molecular Properties

Compound Name(2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione
PubChem CID145357057
Molecular FormulaC33H24O10
Molecular Weight580.55 g/mol
Exact Mass580.14
IUPAC Name(2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione
SMILESCOc1cc(O)c2c(c1[C@@H]1C3=C(C(=O)c4c(O)cc(C)cc4C3=O)C3=C(C3O)[C@@H]1OC)C(=O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C33H24O10/c1-10-5-12-18(14(34)7-10)30(39)20-16(36)9-17(42-3)21(22(20)28(12)37)26-24-23(25-27(32(25)41)33(26)43-4)31(40)19-13(29(24)38)6-11(2)8-15(19)35/h5-9,26,32-36,41H,1-4H3/t26-,32?,33-/m1/s1
InChIKeyXLVQLMSJSUANSL-SWHYPYBNSA-N
XLogP3.36
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.55
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione?
The IUPAC name of (2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione (CID 145357057) is (2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione.
What is the SMILES notation for (2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione?
The canonical SMILES for (2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione is COc1cc(O)c2c(c1[C@@H]1C3=C(C(=O)c4c(O)cc(C)cc4C3=O)C3=C(C3O)[C@@H]1OC)C(=O)c1cc(C)cc(O)c1C2=O.
What is the InChIKey of (2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione?
The InChIKey is XLVQLMSJSUANSL-SWHYPYBNSA-N. The full InChI is InChI=1S/C33H24O10/c1-10-5-12-18(14(34)7-10)30(39)20-16(36)9-17(42-3)21(22(20)28(12)37)26-24-23(25-27(32(25)41)33(26)43-4)31(40)19-13(29(24)38)6-11(2)8-15(19)35/h5-9,26,32-36,41H,1-4H3/t26-,32?,33-/m1/s1.
What are the key properties of (2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione?
(2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione has a molecular weight of 580.55 g/mol, XLogP of 3.36, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-2-methoxy-6-methyl-2,3-dihydro-1H-cyclopropa[a]anthracene-4,9-dione is sourced from PubChem (CID 145357057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).