(2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

C22H33NO5 — CID 162847213

IUPAC(2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESC[C@@H]1C[C@@H]([C@H]2CC[C@H]3[C@@H]([C@H]4[C@@H]5OC(=O)[C@@H](C)[C@@H]5O[C@@H]4C)CCCCN23)OC1=O
InChIInChI=1S/C22H33NO5/c1-11-10-17(27-21(11)24)16-8-7-15-14(6-4-5-9-23(15)16)18-13(3)26-19-12(2)22(25)28-20(18)19/h11-20H,4-10H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m1/s1
InChIKeyNSVYJHREGGWCHW-VMOZFGIWSA-N
MW391.51 g/mol
LogP2.54
Rot. Bonds2

About (2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

(2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 162847213) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID162847213
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESC[C@@H]1C[C@@H]([C@H]2CC[C@H]3[C@@H]([C@H]4[C@@H]5OC(=O)[C@@H](C)[C@@H]5O[C@@H]4C)CCCCN23)OC1=O
InChIInChI=1S/C22H33NO5/c1-11-10-17(27-21(11)24)16-8-7-15-14(6-4-5-9-23(15)16)18-13(3)26-19-12(2)22(25)28-20(18)19/h11-20H,4-10H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m1/s1
InChIKeyNSVYJHREGGWCHW-VMOZFGIWSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 162847213) is (2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is C[C@@H]1C[C@@H]([C@H]2CC[C@H]3[C@@H]([C@H]4[C@@H]5OC(=O)[C@@H](C)[C@@H]5O[C@@H]4C)CCCCN23)OC1=O.
What is the InChIKey of (2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is NSVYJHREGGWCHW-VMOZFGIWSA-N. The full InChI is InChI=1S/C22H33NO5/c1-11-10-17(27-21(11)24)16-8-7-15-14(6-4-5-9-23(15)16)18-13(3)26-19-12(2)22(25)28-20(18)19/h11-20H,4-10H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m1/s1.
What are the key properties of (2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 391.51 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6S,6aS)-3-[(3R,9R,9aS)-3-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 162847213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).