(2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

C18H24O3 — CID 23657461

IUPAC(2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESC=C[C@H]1O[C@H]2CCCO[C@@H]2C[C@@H]1OCCc1ccccc1
InChIInChI=1S/C18H24O3/c1-2-15-17(13-18-16(21-15)9-6-11-19-18)20-12-10-14-7-4-3-5-8-14/h2-5,7-8,15-18H,1,6,9-13H2/t15-,16+,17+,18-/m1/s1
InChIKeyMIOJTXBZUMRXEA-VSZNYVQBSA-N
MW288.39 g/mol
LogP3.14
Rot. Bonds5

About (2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

(2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (PubChem CID 23657461) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.

Molecular Properties

Compound Name(2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
PubChem CID23657461
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESC=C[C@H]1O[C@H]2CCCO[C@@H]2C[C@@H]1OCCc1ccccc1
InChIInChI=1S/C18H24O3/c1-2-15-17(13-18-16(21-15)9-6-11-19-18)20-12-10-14-7-4-3-5-8-14/h2-5,7-8,15-18H,1,6,9-13H2/t15-,16+,17+,18-/m1/s1
InChIKeyMIOJTXBZUMRXEA-VSZNYVQBSA-N
XLogP3.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 101399234
(1R,3S,8R,11S,13R,14S)-13-ethenyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-ol
CID 11807695
cis-(1R,2S)-2-(2-phenylethoxy)cyclohexan-1-ol
CID 59987763
2-(2-phenylethoxy)cyclopentan-1-amine
CID 43127941
2-cyclobutyloxyethylbenzene
CID 54003575
3-fluoro-4-(2-phenylethoxy)cyclohexan-1-amine
CID 69276156
(4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol
CID 135033476
(4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine
CID 138970902
2-phenylethyl oxane-2-carboxylate
CID 151584016
[4-[2-[(2S)-oxan-2-yl]oxyethyl]phenyl]methanol
CID 129389896
2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane
CID 69438064
[(2S,3S,4aS,8aR)-2-(2-methoxy-2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] benzoate
CID 10688136

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The IUPAC name of (2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (CID 23657461) is (2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.
What is the SMILES notation for (2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The canonical SMILES for (2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is C=C[C@H]1O[C@H]2CCCO[C@@H]2C[C@@H]1OCCc1ccccc1.
What is the InChIKey of (2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The InChIKey is MIOJTXBZUMRXEA-VSZNYVQBSA-N. The full InChI is InChI=1S/C18H24O3/c1-2-15-17(13-18-16(21-15)9-6-11-19-18)20-12-10-14-7-4-3-5-8-14/h2-5,7-8,15-18H,1,6,9-13H2/t15-,16+,17+,18-/m1/s1.
What are the key properties of (2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
(2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran has a molecular weight of 288.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is sourced from PubChem (CID 23657461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).