(2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one

C16H16O5 — CID 139590311

IUPAC(2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
SMILESCOc1cc(C)c2c(O)c3c(cc2c1)[C@@H](O)C[C@H](O)C3=O
InChIInChI=1S/C16H16O5/c1-7-3-9(21-2)4-8-5-10-11(17)6-12(18)15(19)14(10)16(20)13(7)8/h3-5,11-12,17-18,20H,6H2,1-2H3/t11-,12-/m0/s1
InChIKeyZKLWIEJZSZBHCH-RYUDHWBXSA-N
MW288.30 g/mol
LogP1.84
Rot. Bonds1

About (2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one

(2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one (PubChem CID 139590311) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one.

Molecular Properties

Compound Name(2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
PubChem CID139590311
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
SMILESCOc1cc(C)c2c(O)c3c(cc2c1)[C@@H](O)C[C@H](O)C3=O
InChIInChI=1S/C16H16O5/c1-7-3-9(21-2)4-8-5-10-11(17)6-12(18)15(19)14(10)16(20)13(7)8/h3-5,11-12,17-18,20H,6H2,1-2H3/t11-,12-/m0/s1
InChIKeyZKLWIEJZSZBHCH-RYUDHWBXSA-N
XLogP1.84
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one?
The IUPAC name of (2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one (CID 139590311) is (2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one.
What is the SMILES notation for (2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one?
The canonical SMILES for (2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one is COc1cc(C)c2c(O)c3c(cc2c1)[C@@H](O)C[C@H](O)C3=O.
What is the InChIKey of (2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one?
The InChIKey is ZKLWIEJZSZBHCH-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H16O5/c1-7-3-9(21-2)4-8-5-10-11(17)6-12(18)15(19)14(10)16(20)13(7)8/h3-5,11-12,17-18,20H,6H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one?
(2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one has a molecular weight of 288.30 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one is sourced from PubChem (CID 139590311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).