(4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine

C19H22O3 — CID 57372422

IUPAC(4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine
SMILESC#C[C@H]1O[C@H]2CCCO[C@@H]2C=CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H22O3/c1-2-16-17(21-14-15-8-4-3-5-9-15)10-6-11-18-19(22-16)12-7-13-20-18/h1,3-6,8-9,11,16-19H,7,10,12-14H2/t16-,17+,18-,19+/m1/s1
InChIKeyVDFJSBJFLBMSRE-HCXYKTFWSA-N
MW298.38 g/mol
LogP3.10
Rot. Bonds3

About (4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine

(4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine (PubChem CID 57372422) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine.

Molecular Properties

Compound Name(4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine
PubChem CID57372422
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine
SMILESC#C[C@H]1O[C@H]2CCCO[C@@H]2C=CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H22O3/c1-2-16-17(21-14-15-8-4-3-5-9-15)10-6-11-18-19(22-16)12-7-13-20-18/h1,3-6,8-9,11,16-19H,7,10,12-14H2/t16-,17+,18-,19+/m1/s1
InChIKeyVDFJSBJFLBMSRE-HCXYKTFWSA-N
XLogP3.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine with MolForge

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Related Compounds

(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-methoxy-3-phenylmethoxyoxane
CID 139918795
(3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 126704170
(3S)-3-phenylmethoxyoxan-2-ol
CID 10608436
[(1S,5S,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]-trimethylsilane
CID 134867155
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol
CID 10945177
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
(1R,6S)-6-phenylmethoxycyclohex-2-en-1-ol
CID 11321665
[(2R,3R,4S,5R,6R)-6-[(2S)-oxolan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 102364580
(2R,3S,5R)-5-ethynyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11484097
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine?
The IUPAC name of (4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine (CID 57372422) is (4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine.
What is the SMILES notation for (4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine?
The canonical SMILES for (4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine is C#C[C@H]1O[C@H]2CCCO[C@@H]2C=CC[C@@H]1OCc1ccccc1.
What is the InChIKey of (4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine?
The InChIKey is VDFJSBJFLBMSRE-HCXYKTFWSA-N. The full InChI is InChI=1S/C19H22O3/c1-2-16-17(21-14-15-8-4-3-5-9-15)10-6-11-18-19(22-16)12-7-13-20-18/h1,3-6,8-9,11,16-19H,7,10,12-14H2/t16-,17+,18-,19+/m1/s1.
What are the key properties of (4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine?
(4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine has a molecular weight of 298.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7S,10aR)-6-ethynyl-7-phenylmethoxy-2,3,4,4a,6,7,8,10a-octahydropyrano[3,2-b]oxocine is sourced from PubChem (CID 57372422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).