2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione

C32H26O12 — CID 57332380

IUPAC2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc4c(c3O)C(=O)C3=C(C4=O)[C@@H](O)[C@](C)(O)[C@H](O)C3)c1C2=O
InChIInChI=1S/C32H26O12/c1-10-5-12-20(29(39)19-13(26(12)36)6-11(43-3)7-16(19)33)24(25(10)35)23-17(44-4)8-14-21(30(23)40)27(37)15-9-18(34)32(2,42)31(41)22(15)28(14)38/h5-8,18,31,33-35,40-42H,9H2,1-4H3/t18-,31-,32-/m1/s1
InChIKeyCKIZCIRWASRCGD-YSMSDFMNSA-N
MW602.55 g/mol
LogP2.12
Rot. Bonds3

About 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione

2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione (PubChem CID 57332380) has the molecular formula C32H26O12 and a molecular weight of 602.55 g/mol. Its IUPAC name is 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione.

Molecular Properties

Compound Name2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione
PubChem CID57332380
Molecular FormulaC32H26O12
Molecular Weight602.55 g/mol
Exact Mass602.14
IUPAC Name2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc4c(c3O)C(=O)C3=C(C4=O)[C@@H](O)[C@](C)(O)[C@H](O)C3)c1C2=O
InChIInChI=1S/C32H26O12/c1-10-5-12-20(29(39)19-13(26(12)36)6-11(43-3)7-16(19)33)24(25(10)35)23-17(44-4)8-14-21(30(23)40)27(37)15-9-18(34)32(2,42)31(41)22(15)28(14)38/h5-8,18,31,33-35,40-42H,9H2,1-4H3/t18-,31-,32-/m1/s1
InChIKeyCKIZCIRWASRCGD-YSMSDFMNSA-N
XLogP2.12
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 52.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione?
The IUPAC name of 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione (CID 57332380) is 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione.
What is the SMILES notation for 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione?
The canonical SMILES for 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione is COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc4c(c3O)C(=O)C3=C(C4=O)[C@@H](O)[C@](C)(O)[C@H](O)C3)c1C2=O.
What is the InChIKey of 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione?
The InChIKey is CKIZCIRWASRCGD-YSMSDFMNSA-N. The full InChI is InChI=1S/C32H26O12/c1-10-5-12-20(29(39)19-13(26(12)36)6-11(43-3)7-16(19)33)24(25(10)35)23-17(44-4)8-14-21(30(23)40)27(37)15-9-18(34)32(2,42)31(41)22(15)28(14)38/h5-8,18,31,33-35,40-42H,9H2,1-4H3/t18-,31-,32-/m1/s1.
What are the key properties of 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione?
2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione has a molecular weight of 602.55 g/mol, XLogP of 2.12, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6R,7R)-1,5,6,7-tetrahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione is sourced from PubChem (CID 57332380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).