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

C22H31NO6 — CID 102575927

IUPAC(1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one
SMILESCC[C@H]1[C@H]2[C@@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC[C@@H]23)O[C@@]12OC(=O)[C@H](C)[C@H]2O
InChIInChI=1S/C22H31NO6/c1-4-13-18-15-8-7-14(17-10-11(2)20(25)27-17)23(15)9-5-6-16(18)28-22(13)19(24)12(3)21(26)29-22/h7,11-13,15-19,24H,4-6,8-10H2,1-3H3/t11-,12+,13-,15-,16+,17-,18+,19+,22+/m0/s1
InChIKeyFIHXRNWFWOXVLU-AYMLZROUSA-N
MW405.49 g/mol
LogP1.98
Rot. Bonds2

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

(1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one (PubChem CID 102575927) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is (1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one
PubChem CID102575927
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name(1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one
SMILESCC[C@H]1[C@H]2[C@@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC[C@@H]23)O[C@@]12OC(=O)[C@H](C)[C@H]2O
InChIInChI=1S/C22H31NO6/c1-4-13-18-15-8-7-14(17-10-11(2)20(25)27-17)23(15)9-5-6-16(18)28-22(13)19(24)12(3)21(26)29-22/h7,11-13,15-19,24H,4-6,8-10H2,1-3H3/t11-,12+,13-,15-,16+,17-,18+,19+,22+/m0/s1
InChIKeyFIHXRNWFWOXVLU-AYMLZROUSA-N
XLogP1.98
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one?
The IUPAC name of (1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one (CID 102575927) is (1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one.
What is the SMILES notation for (1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one?
The canonical SMILES for (1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one is CC[C@H]1[C@H]2[C@@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC[C@@H]23)O[C@@]12OC(=O)[C@H](C)[C@H]2O.
What is the InChIKey of (1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one?
The InChIKey is FIHXRNWFWOXVLU-AYMLZROUSA-N. The full InChI is InChI=1S/C22H31NO6/c1-4-13-18-15-8-7-14(17-10-11(2)20(25)27-17)23(15)9-5-6-16(18)28-22(13)19(24)12(3)21(26)29-22/h7,11-13,15-19,24H,4-6,8-10H2,1-3H3/t11-,12+,13-,15-,16+,17-,18+,19+,22+/m0/s1.
What are the key properties of (1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one?
(1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one has a molecular weight of 405.49 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,3'R,4R,4'R,6R)-3-ethyl-4'-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-oxolane]-2'-one is sourced from PubChem (CID 102575927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).