(4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol

C15H20O6 — CID 54194947

IUPAC(4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@@]1(C)O
InChIInChI=1S/C15H20O6/c1-15(17)12(16)11-10(20-14(15)18-2)8-19-13(21-11)9-6-4-3-5-7-9/h3-7,10-14,16-17H,8H2,1-2H3/t10-,11-,12+,13?,14+,15-/m1/s1
InChIKeyPLDDCPWVDXQATL-CXRDHPDISA-N
MW296.32 g/mol
LogP0.58
Rot. Bonds2

About (4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 54194947) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID54194947
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@@]1(C)O
InChIInChI=1S/C15H20O6/c1-15(17)12(16)11-10(20-14(15)18-2)8-19-13(21-11)9-6-4-3-5-7-9/h3-7,10-14,16-17H,8H2,1-2H3/t10-,11-,12+,13?,14+,15-/m1/s1
InChIKeyPLDDCPWVDXQATL-CXRDHPDISA-N
XLogP0.58
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Related Compounds

(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(4aR,6R,7R,8S,8aR)-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 67603919
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(6R,8aR)-6-methoxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59932091
(2S,4aS,6R,7S,8S,8aR)-8-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 97042179
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101203467
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(2S,4aR,6R,7S,8R,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 124762101
(4aR,7R,8S,8aS)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 67156984
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol (CID 54194947) is (4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@@]1(C)O.
What is the InChIKey of (4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is PLDDCPWVDXQATL-CXRDHPDISA-N. The full InChI is InChI=1S/C15H20O6/c1-15(17)12(16)11-10(20-14(15)18-2)8-19-13(21-11)9-6-4-3-5-7-9/h3-7,10-14,16-17H,8H2,1-2H3/t10-,11-,12+,13?,14+,15-/m1/s1.
What are the key properties of (4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol?
(4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 296.32 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 54194947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).