(4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one

C19H18O5 — CID 12039177

IUPAC(4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
SMILESCOc1c2c(cc3oc4ccccc4c(=O)c13)OC(C)(C)C[C@@H]2O
InChIInChI=1S/C19H18O5/c1-19(2)9-11(20)15-14(24-19)8-13-16(18(15)22-3)17(21)10-6-4-5-7-12(10)23-13/h4-8,11,20H,9H2,1-3H3/t11-/m0/s1
InChIKeyGAIJXXMCQJFKHJ-NSHDSACASA-N
MW326.35 g/mol
LogP3.55
Rot. Bonds1

About (4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one

(4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one (PubChem CID 12039177) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
PubChem CID12039177
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
SMILESCOc1c2c(cc3oc4ccccc4c(=O)c13)OC(C)(C)C[C@@H]2O
InChIInChI=1S/C19H18O5/c1-19(2)9-11(20)15-14(24-19)8-13-16(18(15)22-3)17(21)10-6-4-5-7-12(10)23-13/h4-8,11,20H,9H2,1-3H3/t11-/m0/s1
InChIKeyGAIJXXMCQJFKHJ-NSHDSACASA-N
XLogP3.55
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one with MolForge

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Launch Full Analysis

Related Compounds

(8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one
CID 101103558
1,2-dimethoxy-3-methylxanthen-9-one
CID 174891108
(10S)-10-hydroxy-5-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
CID 102216544
7-methoxy-2,2-dimethyl-3,4-dihydrochromene-4,5-diol
CID 13123193
1-fluoro-3-methoxyxanthen-9-one
CID 155932992
6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 14334290
3-hydroxy-1,2,4-trimethoxyxanthen-9-one
CID 5386265
1,3-dihydroxyxanthen-9-one
CID 5488193
1-hydroxy-3-methoxy-2,4-dimethylxanthen-9-one
CID 86028059
[(1R,2R)-6-methoxy-3,3-dimethyl-7-oxo-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 56970116
3,4-dihydroxy-1-methoxyxanthen-9-one
CID 86220474
1,2-dihydroxy-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
CID 21125486

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The IUPAC name of (4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one (CID 12039177) is (4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one.
What is the SMILES notation for (4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The canonical SMILES for (4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one is COc1c2c(cc3oc4ccccc4c(=O)c13)OC(C)(C)C[C@@H]2O.
What is the InChIKey of (4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The InChIKey is GAIJXXMCQJFKHJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H18O5/c1-19(2)9-11(20)15-14(24-19)8-13-16(18(15)22-3)17(21)10-6-4-5-7-12(10)23-13/h4-8,11,20H,9H2,1-3H3/t11-/m0/s1.
What are the key properties of (4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one?
(4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one has a molecular weight of 326.35 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one is sourced from PubChem (CID 12039177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).