(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

C19H27NO6 — CID 102080598

IUPAC(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
SMILESCO[C@@H]1CCC(=O)N2[C@@H](CC[C@H]2[C@H]2C[C@@H](C)C(=O)O2)[C@]12C[C@H](C)C(=O)O2
InChIInChI=1S/C19H27NO6/c1-10-8-13(25-17(10)22)12-4-5-14-19(9-11(2)18(23)26-19)15(24-3)6-7-16(21)20(12)14/h10-15H,4-9H2,1-3H3/t10-,11+,12+,13-,14+,15-,19-/m1/s1
InChIKeySVAFDCPXRYDWHM-QQQHRIQCSA-N
MW365.43 g/mol
LogP1.43
Rot. Bonds2

About (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

(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 (PubChem CID 102080598) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102080598
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name(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
SMILESCO[C@@H]1CCC(=O)N2[C@@H](CC[C@H]2[C@H]2C[C@@H](C)C(=O)O2)[C@]12C[C@H](C)C(=O)O2
InChIInChI=1S/C19H27NO6/c1-10-8-13(25-17(10)22)12-4-5-14-19(9-11(2)18(23)26-19)15(24-3)6-7-16(21)20(12)14/h10-15H,4-9H2,1-3H3/t10-,11+,12+,13-,14+,15-,19-/m1/s1
InChIKeySVAFDCPXRYDWHM-QQQHRIQCSA-N
XLogP1.43
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,8R,9S,9aS)-8-methoxy-3'-methyl-3-[(2S)-4-methylidene-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 102459562
(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
(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'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,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
5-cyclopropyl-3-methyloxolan-2-one
CID 154096657
(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
6-methyl-1-azabicyclo[3.1.0]hexan-2-one
CID 143719689
3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one
CID 162887495
(3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione
CID 72696119
10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azoniatetracyclo[7.6.1.01,12.04,16]hexadecan-14-one
CID 163129654

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1CCC(=O)N2[C@@H](CC[C@H]2[C@H]2C[C@@H](C)C(=O)O2)[C@]12C[C@H](C)C(=O)O2.
What is the InChIKey of (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?
The InChIKey is SVAFDCPXRYDWHM-QQQHRIQCSA-N. The full InChI is InChI=1S/C19H27NO6/c1-10-8-13(25-17(10)22)12-4-5-14-19(9-11(2)18(23)26-19)15(24-3)6-7-16(21)20(12)14/h10-15H,4-9H2,1-3H3/t10-,11+,12+,13-,14+,15-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 365.43 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102080598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).