(3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one

C18H27NO5 — CID 102193182

IUPAC(3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
SMILESC[C@@H]1C[C@]2(CCCCN3[C@H]2CC[C@H]3[C@@H]2OC(=O)[C@@H](C)C2O)OC1=O
InChIInChI=1S/C18H27NO5/c1-10-9-18(24-16(10)21)7-3-4-8-19-12(5-6-13(18)19)15-14(20)11(2)17(22)23-15/h10-15,20H,3-9H2,1-2H3/t10-,11+,12+,13+,14?,15+,18+/m1/s1
InChIKeyNKYOFHQIDVDBNL-SLFVJVAESA-N
MW337.42 g/mol
LogP1.25
Rot. Bonds1

About (3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one

(3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one (PubChem CID 102193182) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
PubChem CID102193182
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name(3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
SMILESC[C@@H]1C[C@]2(CCCCN3[C@H]2CC[C@H]3[C@@H]2OC(=O)[C@@H](C)C2O)OC1=O
InChIInChI=1S/C18H27NO5/c1-10-9-18(24-16(10)21)7-3-4-8-19-12(5-6-13(18)19)15-14(20)11(2)17(22)23-15/h10-15,20H,3-9H2,1-2H3/t10-,11+,12+,13+,14?,15+,18+/m1/s1
InChIKeyNKYOFHQIDVDBNL-SLFVJVAESA-N
XLogP1.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one?
The IUPAC name of (3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one (CID 102193182) is (3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one.
What is the SMILES notation for (3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one?
The canonical SMILES for (3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one is C[C@@H]1C[C@]2(CCCCN3[C@H]2CC[C@H]3[C@@H]2OC(=O)[C@@H](C)C2O)OC1=O.
What is the InChIKey of (3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one?
The InChIKey is NKYOFHQIDVDBNL-SLFVJVAESA-N. The full InChI is InChI=1S/C18H27NO5/c1-10-9-18(24-16(10)21)7-3-4-8-19-12(5-6-13(18)19)15-14(20)11(2)17(22)23-15/h10-15,20H,3-9H2,1-2H3/t10-,11+,12+,13+,14?,15+,18+/m1/s1.
What are the key properties of (3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one?
(3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one has a molecular weight of 337.42 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,9S,9aS)-3-[(2S,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one is sourced from PubChem (CID 102193182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).