(2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide

C22H31NO4 — CID 102313082

IUPAC(2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide
SMILESCC[C@@H]1O[C@H]2C[C@@H](C(=O)N(C)C)O[C@H]2C/C=C\C[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H31NO4/c1-4-17-18(25-15-16-10-6-5-7-11-16)12-8-9-13-19-20(26-17)14-21(27-19)22(24)23(2)3/h5-11,17-21H,4,12-15H2,1-3H3/b9-8-/t17-,18-,19-,20-,21-/m0/s1
InChIKeyWUCYWWHSVOJEQQ-QRILPUDZSA-N
MW373.49 g/mol
LogP3.33
Rot. Bonds5

About (2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide

(2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide (PubChem CID 102313082) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide
PubChem CID102313082
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide
SMILESCC[C@@H]1O[C@H]2C[C@@H](C(=O)N(C)C)O[C@H]2C/C=C\C[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H31NO4/c1-4-17-18(25-15-16-10-6-5-7-11-16)12-8-9-13-19-20(26-17)14-21(27-19)22(24)23(2)3/h5-11,17-21H,4,12-15H2,1-3H3/b9-8-/t17-,18-,19-,20-,21-/m0/s1
InChIKeyWUCYWWHSVOJEQQ-QRILPUDZSA-N
XLogP3.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide?
The IUPAC name of (2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide (CID 102313082) is (2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide.
What is the SMILES notation for (2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide?
The canonical SMILES for (2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide is CC[C@@H]1O[C@H]2C[C@@H](C(=O)N(C)C)O[C@H]2C/C=C\C[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide?
The InChIKey is WUCYWWHSVOJEQQ-QRILPUDZSA-N. The full InChI is InChI=1S/C22H31NO4/c1-4-17-18(25-15-16-10-6-5-7-11-16)12-8-9-13-19-20(26-17)14-21(27-19)22(24)23(2)3/h5-11,17-21H,4,12-15H2,1-3H3/b9-8-/t17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide?
(2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide has a molecular weight of 373.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,5S,6S,8Z,10aS)-5-ethyl-N,N-dimethyl-6-phenylmethoxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine-2-carboxamide is sourced from PubChem (CID 102313082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).