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

C16H17NO6 — CID 102378037

IUPAC(4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile
SMILESCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@](C#N)(C=O)[C@H]1O
InChIInChI=1S/C16H17NO6/c1-20-15-12(19)16(8-17,9-18)13-11(22-15)7-21-14(23-13)10-5-3-2-4-6-10/h2-6,9,11-15,19H,7H2,1H3/t11-,12+,13-,14?,15-,16-/m1/s1
InChIKeyMUXRKICFHYSGBY-IKQLZHDRSA-N
MW319.31 g/mol
LogP0.54
Rot. Bonds3

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

(4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile (PubChem CID 102378037) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile.

Molecular Properties

Compound Name(4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile
PubChem CID102378037
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name(4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile
SMILESCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@](C#N)(C=O)[C@H]1O
InChIInChI=1S/C16H17NO6/c1-20-15-12(19)16(8-17,9-18)13-11(22-15)7-21-14(23-13)10-5-3-2-4-6-10/h2-6,9,11-15,19H,7H2,1H3/t11-,12+,13-,14?,15-,16-/m1/s1
InChIKeyMUXRKICFHYSGBY-IKQLZHDRSA-N
XLogP0.54
TPSA98.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane]
CID 11267893
(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
(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
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile?
The IUPAC name of (4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile (CID 102378037) is (4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile.
What is the SMILES notation for (4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile?
The canonical SMILES for (4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile is CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@](C#N)(C=O)[C@H]1O.
What is the InChIKey of (4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile?
The InChIKey is MUXRKICFHYSGBY-IKQLZHDRSA-N. The full InChI is InChI=1S/C16H17NO6/c1-20-15-12(19)16(8-17,9-18)13-11(22-15)7-21-14(23-13)10-5-3-2-4-6-10/h2-6,9,11-15,19H,7H2,1H3/t11-,12+,13-,14?,15-,16-/m1/s1.
What are the key properties of (4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile?
(4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile has a molecular weight of 319.31 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile is sourced from PubChem (CID 102378037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).