(2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione

C22H29NO7 — CID 162849613

IUPAC(2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione
SMILESCC[C@H]1[C@@H]2C(=O)CC[C@@H]([C@@H]3C[C@H](C)C(=O)O3)NC(=O)CC[C@H]2O[C@]12C=C(C)C(=O)O2
InChIInChI=1S/C22H29NO7/c1-4-13-19-15(24)6-5-14(17-9-11(2)20(26)28-17)23-18(25)8-7-16(19)29-22(13)10-12(3)21(27)30-22/h10-11,13-14,16-17,19H,4-9H2,1-3H3,(H,23,25)/t11-,13-,14-,16+,17-,19+,22-/m0/s1
InChIKeyAZJIXMSZLIMFFP-QDMICDHMSA-N
MW419.47 g/mol
LogP1.81
Rot. Bonds2

About (2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione

(2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione (PubChem CID 162849613) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is (2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione.

Molecular Properties

Compound Name(2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione
PubChem CID162849613
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name(2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione
SMILESCC[C@H]1[C@@H]2C(=O)CC[C@@H]([C@@H]3C[C@H](C)C(=O)O3)NC(=O)CC[C@H]2O[C@]12C=C(C)C(=O)O2
InChIInChI=1S/C22H29NO7/c1-4-13-19-15(24)6-5-14(17-9-11(2)20(26)28-17)23-18(25)8-7-16(19)29-22(13)10-12(3)21(27)30-22/h10-11,13-14,16-17,19H,4-9H2,1-3H3,(H,23,25)/t11-,13-,14-,16+,17-,19+,22-/m0/s1
InChIKeyAZJIXMSZLIMFFP-QDMICDHMSA-N
XLogP1.81
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione?
The IUPAC name of (2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione (CID 162849613) is (2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione.
What is the SMILES notation for (2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione?
The canonical SMILES for (2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione is CC[C@H]1[C@@H]2C(=O)CC[C@@H]([C@@H]3C[C@H](C)C(=O)O3)NC(=O)CC[C@H]2O[C@]12C=C(C)C(=O)O2.
What is the InChIKey of (2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione?
The InChIKey is AZJIXMSZLIMFFP-QDMICDHMSA-N. The full InChI is InChI=1S/C22H29NO7/c1-4-13-19-15(24)6-5-14(17-9-11(2)20(26)28-17)23-18(25)8-7-16(19)29-22(13)10-12(3)21(27)30-22/h10-11,13-14,16-17,19H,4-9H2,1-3H3,(H,23,25)/t11-,13-,14-,16+,17-,19+,22-/m0/s1.
What are the key properties of (2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione?
(2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione has a molecular weight of 419.47 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,7S,11aR)-3-ethyl-3'-methyl-7-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3a,5,6,7,8,10,11,11a-octahydro-3H-furo[2,3-e]azecine-2,5'-furan]-2',4,9-trione is sourced from PubChem (CID 162849613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).