(2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine

C19H24O3 — CID 16724445

IUPAC(2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
SMILESC=CC[C@@H]1C[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1OC=C
InChIInChI=1S/C19H24O3/c1-3-8-15-11-16-13-21-19(14-9-6-5-7-10-14)22-18(16)12-17(15)20-4-2/h3-7,9-10,15-19H,1-2,8,11-13H2/t15-,16-,17-,18+,19-/m1/s1
InChIKeyHRGVITVDGAUHIJ-IEWDOMPSSA-N
MW300.40 g/mol
LogP4.23
Rot. Bonds5

About (2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine

(2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine (PubChem CID 16724445) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
PubChem CID16724445
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
SMILESC=CC[C@@H]1C[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1OC=C
InChIInChI=1S/C19H24O3/c1-3-8-15-11-16-13-21-19(14-9-6-5-7-10-14)22-18(16)12-17(15)20-4-2/h3-7,9-10,15-19H,1-2,8,11-13H2/t15-,16-,17-,18+,19-/m1/s1
InChIKeyHRGVITVDGAUHIJ-IEWDOMPSSA-N
XLogP4.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(2-phenyl-5-prop-2-enyl-1,3-dioxan-4-yl)methanol
CID 571097
(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
(1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
CID 11328036
ethyl 2-[[(1S,3R,8S,10R,12S,13R)-12-ethenyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]acetate
CID 177445588
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
(2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 23248380
(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
(2R,4aR,6S,8aS)-6-ethenyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 132969002
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
(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
(1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane
CID 10335299
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The IUPAC name of (2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine (CID 16724445) is (2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine is C=CC[C@@H]1C[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1OC=C.
What is the InChIKey of (2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The InChIKey is HRGVITVDGAUHIJ-IEWDOMPSSA-N. The full InChI is InChI=1S/C19H24O3/c1-3-8-15-11-16-13-21-19(14-9-6-5-7-10-14)22-18(16)12-17(15)20-4-2/h3-7,9-10,15-19H,1-2,8,11-13H2/t15-,16-,17-,18+,19-/m1/s1.
What are the key properties of (2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
(2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine has a molecular weight of 300.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6R,7R,8aS)-7-ethenoxy-2-phenyl-6-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine is sourced from PubChem (CID 16724445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).