(1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile

C20H17NO6 — CID 56971453

IUPAC(1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile
SMILESCOc1cc2c(c3oc4cc(C#N)ccc4c(=O)c13)[C@@H](O)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C20H17NO6/c1-20(2)19(24)17(23)15-13(27-20)7-12(25-3)14-16(22)10-5-4-9(8-21)6-11(10)26-18(14)15/h4-7,17,19,23-24H,1-3H3/t17-,19-/m1/s1
InChIKeyPQUKDMGDFJYGMR-IEBWSBKVSA-N
MW367.36 g/mol
LogP2.39
Rot. Bonds1

About (1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile

(1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile (PubChem CID 56971453) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is (1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile.

Molecular Properties

Compound Name(1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile
PubChem CID56971453
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name(1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile
SMILESCOc1cc2c(c3oc4cc(C#N)ccc4c(=O)c13)[C@@H](O)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C20H17NO6/c1-20(2)19(24)17(23)15-13(27-20)7-12(25-3)14-16(22)10-5-4-9(8-21)6-11(10)26-18(14)15/h4-7,17,19,23-24H,1-3H3/t17-,19-/m1/s1
InChIKeyPQUKDMGDFJYGMR-IEBWSBKVSA-N
XLogP2.39
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 70029171
(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-dihydroxy-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
CID 21125486
[(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
[(1R,2R)-6-methoxy-3,3,9-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 57395363
(1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
CID 100974610
5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 22064540
[(1R,2R)-6-methoxy-3,3,11-trimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 57390132
(5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 68587948
[(1R,2R)-11-fluoro-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 57398893
6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromene-3,4-diol
CID 13422120
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile?
The IUPAC name of (1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile (CID 56971453) is (1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile.
What is the SMILES notation for (1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile?
The canonical SMILES for (1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile is COc1cc2c(c3oc4cc(C#N)ccc4c(=O)c13)[C@@H](O)[C@@H](O)C(C)(C)O2.
What is the InChIKey of (1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile?
The InChIKey is PQUKDMGDFJYGMR-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H17NO6/c1-20(2)19(24)17(23)15-13(27-20)7-12(25-3)14-16(22)10-5-4-9(8-21)6-11(10)26-18(14)15/h4-7,17,19,23-24H,1-3H3/t17-,19-/m1/s1.
What are the key properties of (1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile?
(1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile has a molecular weight of 367.36 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile is sourced from PubChem (CID 56971453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).