(3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one

C15H16O4 — CID 11579782

IUPAC(3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one
SMILESCOc1ccc2c(c1)C=C1C(=O)C[C@@H](C)[C@H](O)[C@H]1O2
InChIInChI=1S/C15H16O4/c1-8-5-12(16)11-7-9-6-10(18-2)3-4-13(9)19-15(11)14(8)17/h3-4,6-8,14-15,17H,5H2,1-2H3/t8-,14+,15+/m1/s1
InChIKeyKIWXXXVVIDGUOM-YIUPMNOESA-N
MW260.29 g/mol
LogP1.81
Rot. Bonds1

About (3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one

(3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one (PubChem CID 11579782) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one.

Molecular Properties

Compound Name(3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one
PubChem CID11579782
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one
SMILESCOc1ccc2c(c1)C=C1C(=O)C[C@@H](C)[C@H](O)[C@H]1O2
InChIInChI=1S/C15H16O4/c1-8-5-12(16)11-7-9-6-10(18-2)3-4-13(9)19-15(11)14(8)17/h3-4,6-8,14-15,17H,5H2,1-2H3/t8-,14+,15+/m1/s1
InChIKeyKIWXXXVVIDGUOM-YIUPMNOESA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one?
The IUPAC name of (3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one (CID 11579782) is (3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one.
What is the SMILES notation for (3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one?
The canonical SMILES for (3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one is COc1ccc2c(c1)C=C1C(=O)C[C@@H](C)[C@H](O)[C@H]1O2.
What is the InChIKey of (3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one?
The InChIKey is KIWXXXVVIDGUOM-YIUPMNOESA-N. The full InChI is InChI=1S/C15H16O4/c1-8-5-12(16)11-7-9-6-10(18-2)3-4-13(9)19-15(11)14(8)17/h3-4,6-8,14-15,17H,5H2,1-2H3/t8-,14+,15+/m1/s1.
What are the key properties of (3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one?
(3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one has a molecular weight of 260.29 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one is sourced from PubChem (CID 11579782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).