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

C15H16O4 — CID 11572462

IUPAC(3R,4S,4aR)-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-UKXDHYTESA-N
MW260.29 g/mol
LogP1.81
Rot. Bonds1

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

(3R,4S,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one (PubChem CID 11572462) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3R,4S,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one.

Molecular Properties

Compound Name(3R,4S,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one
PubChem CID11572462
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(3R,4S,4aR)-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-UKXDHYTESA-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

Analyze (3R,4S,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one with MolForge

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Related Compounds

(3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one
CID 11579782
(3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one
CID 139067197
(4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one
CID 154714956
methyl 2-(dimethylamino)-6-methoxy-2H-chromene-3-carboxylate
CID 132992286
(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 40595579
(2R,3R)-3-hydroxy-7-methoxy-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 59863917
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-methoxy-2H-chromene-3-carboxamide
CID 166186910
7-methoxy-3a,4-dihydro-3H-cyclopenta[c]chromen-2-one
CID 10932845
6,19-dimethoxy-2,23-dioxapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3(8),4,6,9,15,17(22),18,20-octaene
CID 139179150
2-(2,6-dichlorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673789
1-(6-methoxy-2-methyl-2H-chromen-3-yl)imidazole
CID 23311216
methyl (2R)-7-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 142736946

Frequently Asked Questions

What is the IUPAC name of (3R,4S,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one?
The IUPAC name of (3R,4S,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one (CID 11572462) is (3R,4S,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one.
What is the SMILES notation for (3R,4S,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one?
The canonical SMILES for (3R,4S,4aR)-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,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one?
The InChIKey is KIWXXXVVIDGUOM-UKXDHYTESA-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,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one?
(3R,4S,4aR)-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,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one is sourced from PubChem (CID 11572462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).