(2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C16H20O4 — CID 11391740

IUPAC(2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESC=CC[C@@H]1C[C@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C16H20O4/c1-2-6-12-9-13(17)15-14(19-12)10-18-16(20-15)11-7-4-3-5-8-11/h2-5,7-8,12-17H,1,6,9-10H2/t12-,13+,14-,15+,16+/m1/s1
InChIKeyUQHXMQHJEIZSAB-LEOABGAYSA-N
MW276.33 g/mol
LogP2.20
Rot. Bonds3

About (2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 11391740) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID11391740
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESC=CC[C@@H]1C[C@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C16H20O4/c1-2-6-12-9-13(17)15-14(19-12)10-18-16(20-15)11-7-4-3-5-8-11/h2-5,7-8,12-17H,1,6,9-10H2/t12-,13+,14-,15+,16+/m1/s1
InChIKeyUQHXMQHJEIZSAB-LEOABGAYSA-N
XLogP2.20
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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Related Compounds

(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372
(6S,8S,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 172641706
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(4aR,6S,8S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 51055828
(1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane
CID 101491608
(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884
(2S,4S)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 58060694
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 44514113
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 11391740) is (2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is C=CC[C@@H]1C[C@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O1.
What is the InChIKey of (2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is UQHXMQHJEIZSAB-LEOABGAYSA-N. The full InChI is InChI=1S/C16H20O4/c1-2-6-12-9-13(17)15-14(19-12)10-18-16(20-15)11-7-4-3-5-8-11/h2-5,7-8,12-17H,1,6,9-10H2/t12-,13+,14-,15+,16+/m1/s1.
What are the key properties of (2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 276.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6R,8S,8aS)-2-phenyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 11391740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).