(4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine

C24H26O3 — CID 138970902

IUPAC(4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine
SMILESC(#C[C@H]1O[C@H]2CCCO[C@@H]2CC[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H26O3/c1-3-8-19(9-4-1)13-14-24-22(26-18-20-10-5-2-6-11-20)16-15-21-23(27-24)12-7-17-25-21/h1-6,8-11,21-24H,7,12,15-18H2/t21-,22-,23+,24-/m1/s1
InChIKeyOOHFCGUQHBHPKZ-JLLPCOHGSA-N
MW362.47 g/mol
LogP4.35
Rot. Bonds3

About (4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine

(4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine (PubChem CID 138970902) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is (4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine.

Molecular Properties

Compound Name(4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine
PubChem CID138970902
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name(4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine
SMILESC(#C[C@H]1O[C@H]2CCCO[C@@H]2CC[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H26O3/c1-3-8-19(9-4-1)13-14-24-22(26-18-20-10-5-2-6-11-20)16-15-21-23(27-24)12-7-17-25-21/h1-6,8-11,21-24H,7,12,15-18H2/t21-,22-,23+,24-/m1/s1
InChIKeyOOHFCGUQHBHPKZ-JLLPCOHGSA-N
XLogP4.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine?
The IUPAC name of (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) is (4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine.
What is the SMILES notation for (4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine?
The canonical SMILES for (4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine is C(#C[C@H]1O[C@H]2CCCO[C@@H]2CC[C@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of (4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine?
The InChIKey is OOHFCGUQHBHPKZ-JLLPCOHGSA-N. The full InChI is InChI=1S/C24H26O3/c1-3-8-19(9-4-1)13-14-24-22(26-18-20-10-5-2-6-11-20)16-15-21-23(27-24)12-7-17-25-21/h1-6,8-11,21-24H,7,12,15-18H2/t21-,22-,23+,24-/m1/s1.
What are the key properties of (4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine?
(4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine has a molecular weight of 362.47 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine is sourced from PubChem (CID 138970902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).