(2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine

C14H18O2 — CID 23248380

IUPAC(2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
SMILESc1ccc([C@H]2OC[C@H]3CCCC[C@H]3O2)cc1
InChIInChI=1S/C14H18O2/c1-2-6-11(7-3-1)14-15-10-12-8-4-5-9-13(12)16-14/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13-,14+/m1/s1
InChIKeyJPNPJOMIWGWQMU-MCIONIFRSA-N
MW218.30 g/mol
LogP3.29
Rot. Bonds1

About (2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine

(2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine (PubChem CID 23248380) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine.

Molecular Properties

Compound Name(2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
PubChem CID23248380
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
SMILESc1ccc([C@H]2OC[C@H]3CCCC[C@H]3O2)cc1
InChIInChI=1S/C14H18O2/c1-2-6-11(7-3-1)14-15-10-12-8-4-5-9-13(12)16-14/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13-,14+/m1/s1
InChIKeyJPNPJOMIWGWQMU-MCIONIFRSA-N
XLogP3.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine with MolForge

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Related Compounds

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(2R)-2-[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]piperidine
CID 98104651
(2R,4aS,8aR)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 134961607
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
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2-phenyl-1,3-dioxolan-4-ol
CID 23288237
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(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
2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 14654084
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The IUPAC name of (2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine (CID 23248380) is (2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine.
What is the SMILES notation for (2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The canonical SMILES for (2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine is c1ccc([C@H]2OC[C@H]3CCCC[C@H]3O2)cc1.
What is the InChIKey of (2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The InChIKey is JPNPJOMIWGWQMU-MCIONIFRSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-6-11(7-3-1)14-15-10-12-8-4-5-9-13(12)16-14/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13-,14+/m1/s1.
What are the key properties of (2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
(2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine has a molecular weight of 218.30 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine is sourced from PubChem (CID 23248380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).