(2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol

C16H20O6 — CID 11255274

IUPAC(2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2/C(=C/CO)[C@H]1O
InChIInChI=1S/C16H20O6/c1-19-16-13(18)11(7-8-17)14-12(21-16)9-20-15(22-14)10-5-3-2-4-6-10/h2-7,12-18H,8-9H2,1H3/b11-7+/t12-,13-,14+,15-,16+/m1/s1
InChIKeyFTVZBPAACDCHSN-KZLBPRFTSA-N
MW308.33 g/mol
LogP0.75
Rot. Bonds3

About (2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol

(2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 11255274) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID11255274
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2/C(=C/CO)[C@H]1O
InChIInChI=1S/C16H20O6/c1-19-16-13(18)11(7-8-17)14-12(21-16)9-20-15(22-14)10-5-3-2-4-6-10/h2-7,12-18H,8-9H2,1H3/b11-7+/t12-,13-,14+,15-,16+/m1/s1
InChIKeyFTVZBPAACDCHSN-KZLBPRFTSA-N
XLogP0.75
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol 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
(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
(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
(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
(2R,4aR,6S,7S,8aR)-6-methoxy-7-(2-methylpropylamino)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 10903789
(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
(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
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol (CID 11255274) is (2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2/C(=C/CO)[C@H]1O.
What is the InChIKey of (2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is FTVZBPAACDCHSN-KZLBPRFTSA-N. The full InChI is InChI=1S/C16H20O6/c1-19-16-13(18)11(7-8-17)14-12(21-16)9-20-15(22-14)10-5-3-2-4-6-10/h2-7,12-18H,8-9H2,1H3/b11-7+/t12-,13-,14+,15-,16+/m1/s1.
What are the key properties of (2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol?
(2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 308.33 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 11255274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).