(1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione

C16H18O9 — CID 101342818

IUPAC(1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)[C@@]1(O)C[C@](C)(O)[C@@H](O)[C@@H](O)[C@@]1(O)C2=O
InChIInChI=1S/C16H18O9/c1-14(22)5-15(23)10(18)7-3-6(25-2)4-8(17)9(7)11(19)16(15,24)13(21)12(14)20/h3-4,12-13,17,20-24H,5H2,1-2H3/t12-,13+,14-,15-,16-/m0/s1
InChIKeyXICPGXMHBSJNAL-QRJUGERDSA-N
MW354.31 g/mol
LogP-1.88
Rot. Bonds1

About (1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione

(1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione (PubChem CID 101342818) has the molecular formula C16H18O9 and a molecular weight of 354.31 g/mol. Its IUPAC name is (1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione.

Molecular Properties

Compound Name(1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
PubChem CID101342818
Molecular FormulaC16H18O9
Molecular Weight354.31 g/mol
Exact Mass354.10
IUPAC Name(1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)[C@@]1(O)C[C@](C)(O)[C@@H](O)[C@@H](O)[C@@]1(O)C2=O
InChIInChI=1S/C16H18O9/c1-14(22)5-15(23)10(18)7-3-6(25-2)4-8(17)9(7)11(19)16(15,24)13(21)12(14)20/h3-4,12-13,17,20-24H,5H2,1-2H3/t12-,13+,14-,15-,16-/m0/s1
InChIKeyXICPGXMHBSJNAL-QRJUGERDSA-N
XLogP-1.88
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 5-1.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze (1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione?
The IUPAC name of (1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione (CID 101342818) is (1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione.
What is the SMILES notation for (1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione?
The canonical SMILES for (1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione is COc1cc(O)c2c(c1)C(=O)[C@@]1(O)C[C@](C)(O)[C@@H](O)[C@@H](O)[C@@]1(O)C2=O.
What is the InChIKey of (1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione?
The InChIKey is XICPGXMHBSJNAL-QRJUGERDSA-N. The full InChI is InChI=1S/C16H18O9/c1-14(22)5-15(23)10(18)7-3-6(25-2)4-8(17)9(7)11(19)16(15,24)13(21)12(14)20/h3-4,12-13,17,20-24H,5H2,1-2H3/t12-,13+,14-,15-,16-/m0/s1.
What are the key properties of (1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione?
(1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione has a molecular weight of 354.31 g/mol, XLogP of -1.88, 1 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione is sourced from PubChem (CID 101342818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).