(4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol

C19H28O4 — CID 135033476

IUPAC(4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol
SMILESO[C@@H]1CC[C@@H]2OCCC[C@H]2O[C@@H](CCOCc2ccccc2)C1
InChIInChI=1S/C19H28O4/c20-16-8-9-18-19(7-4-11-22-18)23-17(13-16)10-12-21-14-15-5-2-1-3-6-15/h1-3,5-6,16-20H,4,7-14H2/t16-,17+,18+,19-/m1/s1
InChIKeyJWGWQVBLGKMUCA-YDZRNGNQSA-N
MW320.43 g/mol
LogP3.07
Rot. Bonds5

About (4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol

(4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol (PubChem CID 135033476) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol.

Molecular Properties

Compound Name(4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol
PubChem CID135033476
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol
SMILESO[C@@H]1CC[C@@H]2OCCC[C@H]2O[C@@H](CCOCc2ccccc2)C1
InChIInChI=1S/C19H28O4/c20-16-8-9-18-19(7-4-11-22-18)23-17(13-16)10-12-21-14-15-5-2-1-3-6-15/h1-3,5-6,16-20H,4,7-14H2/t16-,17+,18+,19-/m1/s1
InChIKeyJWGWQVBLGKMUCA-YDZRNGNQSA-N
XLogP3.07
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol with MolForge

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Related Compounds

(2R)-2-(2-phenylmethoxyethyl)oxolane
CID 71119139
2-(2-phenylmethoxyethyl)oxolane;propane-2,2-diol
CID 156747530
(2R,4S,6R)-2-(4-hydroxy-3-methoxyphenyl)-6-(2-phenylmethoxyethyl)oxan-4-ol
CID 135024175
(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
(2R,3R)-2-[(1S)-3-phenylmethoxy-1-phenylselanylpropyl]oxan-3-ol
CID 102112656
dimethyl-phenyl-[[(2S,5S)-5-(2-phenylmethoxyethyl)oxolan-2-yl]methyl]silane
CID 100983522
(4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one
CID 101399234
(1R,3R,6S,7R,9S,11R,13S,15S,17R,19S)-7-(hydroxymethyl)-15-(2-phenylmethoxyethyl)-19-tri(propan-2-yl)silyloxy-2,8,12,16-tetraoxatetracyclo[9.8.0.03,9.013,17]nonadecane-1,6-diol
CID 134882610
(2R,4S,6R)-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-[(E)-2-phenylethenyl]oxan-4-ol
CID 138967268
(3S)-3-phenylmethoxyoxan-2-ol
CID 10608436
(2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol
CID 122207088
2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol?
The IUPAC name of (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) is (4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol.
What is the SMILES notation for (4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol?
The canonical SMILES for (4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol is O[C@@H]1CC[C@@H]2OCCC[C@H]2O[C@@H](CCOCc2ccccc2)C1.
What is the InChIKey of (4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol?
The InChIKey is JWGWQVBLGKMUCA-YDZRNGNQSA-N. The full InChI is InChI=1S/C19H28O4/c20-16-8-9-18-19(7-4-11-22-18)23-17(13-16)10-12-21-14-15-5-2-1-3-6-15/h1-3,5-6,16-20H,4,7-14H2/t16-,17+,18+,19-/m1/s1.
What are the key properties of (4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol?
(4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol has a molecular weight of 320.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol is sourced from PubChem (CID 135033476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).