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

C20H33NO5 — CID 158955312

IUPAC(3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane
SMILESC.C[C@@H]1C[C@@]2(OC1=O)[C@H](CO)CCCN1[C@H]2CC[C@H]1[C@@H]1C[C@H](C)C(=O)O1
InChIInChI=1S/C19H29NO5.CH4/c1-11-8-15(24-17(11)22)14-5-6-16-19(9-12(2)18(23)25-19)13(10-21)4-3-7-20(14)16;/h11-16,21H,3-10H2,1-2H3;1H4/t11-,12+,13-,14-,15-,16-,19+;/m0./s1
InChIKeyJLXULZUTQRVXSN-YEHFOBIWSA-N
MW367.49 g/mol
LogP2.13
Rot. Bonds2

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

(3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane (PubChem CID 158955312) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is (3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane.

Molecular Properties

Compound Name(3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane
PubChem CID158955312
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name(3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane
SMILESC.C[C@@H]1C[C@@]2(OC1=O)[C@H](CO)CCCN1[C@H]2CC[C@H]1[C@@H]1C[C@H](C)C(=O)O1
InChIInChI=1S/C19H29NO5.CH4/c1-11-8-15(24-17(11)22)14-5-6-16-19(9-12(2)18(23)25-19)13(10-21)4-3-7-20(14)16;/h11-16,21H,3-10H2,1-2H3;1H4/t11-,12+,13-,14-,15-,16-,19+;/m0./s1
InChIKeyJLXULZUTQRVXSN-YEHFOBIWSA-N
XLogP2.13
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 11537361
(3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 3085457
(3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione
CID 102080598
(3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione
CID 102080600
(3S,5S)-5-[(3S,9aR)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
CID 11770498
3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one
CID 162887495
(3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
CID 162870990
(1S,2R,3S,4R,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'-furan]-2'-one
CID 15983991
(1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one
CID 162982025
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
5-(hydroxymethyl)-3-methyloxolan-2-one
CID 13462626
5-cyclopropyl-3-methyloxolan-2-one
CID 154096657

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane?
The IUPAC name of (3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane (CID 158955312) is (3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane.
What is the SMILES notation for (3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane?
The canonical SMILES for (3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane is C.C[C@@H]1C[C@@]2(OC1=O)[C@H](CO)CCCN1[C@H]2CC[C@H]1[C@@H]1C[C@H](C)C(=O)O1.
What is the InChIKey of (3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane?
The InChIKey is JLXULZUTQRVXSN-YEHFOBIWSA-N. The full InChI is InChI=1S/C19H29NO5.CH4/c1-11-8-15(24-17(11)22)14-5-6-16-19(9-12(2)18(23)25-19)13(10-21)4-3-7-20(14)16;/h11-16,21H,3-10H2,1-2H3;1H4/t11-,12+,13-,14-,15-,16-,19+;/m0./s1.
What are the key properties of (3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane?
(3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane has a molecular weight of 367.49 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane is sourced from PubChem (CID 158955312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).