(1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one

C22H33NO5 — CID 163098102

IUPAC(1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one
SMILESCC[C@H]1[C@H]2[C@@H](CCCN3[C@H]2CC[C@H]3[C@@H]2C[C@H](C)C(=O)O2)O[C@]12C[C@H](C)C(=O)O2
InChIInChI=1S/C22H33NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h12-19H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19+,22-/m0/s1
InChIKeyLJJHXRHHLDKWHD-JNWFCKCLSA-N
MW391.51 g/mol
LogP2.89
Rot. Bonds2

About (1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one

(1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one (PubChem CID 163098102) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one
PubChem CID163098102
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one
SMILESCC[C@H]1[C@H]2[C@@H](CCCN3[C@H]2CC[C@H]3[C@@H]2C[C@H](C)C(=O)O2)O[C@]12C[C@H](C)C(=O)O2
InChIInChI=1S/C22H33NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h12-19H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19+,22-/m0/s1
InChIKeyLJJHXRHHLDKWHD-JNWFCKCLSA-N
XLogP2.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one?
The IUPAC name of (1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one (CID 163098102) is (1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one.
What is the SMILES notation for (1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one?
The canonical SMILES for (1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one is CC[C@H]1[C@H]2[C@@H](CCCN3[C@H]2CC[C@H]3[C@@H]2C[C@H](C)C(=O)O2)O[C@]12C[C@H](C)C(=O)O2.
What is the InChIKey of (1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one?
The InChIKey is LJJHXRHHLDKWHD-JNWFCKCLSA-N. The full InChI is InChI=1S/C22H33NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h12-19H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19+,22-/m0/s1.
What are the key properties of (1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one?
(1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one has a molecular weight of 391.51 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one is sourced from PubChem (CID 163098102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).