(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

C19H25NO6 — CID 102459562

IUPAC(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
SMILESC=C1C[C@@H]([C@@H]2CC[C@@H]3N2C(=O)CC[C@@H](OC)[C@]32CC(C)C(=O)O2)OC1=O
InChIInChI=1S/C19H25NO6/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/h11-15H,1,4-9H2,2-3H3/t11?,12-,13-,14-,15+,19-/m0/s1
InChIKeyCOWSGICHCNYNNB-GIKDIOMASA-N
MW363.41 g/mol
LogP1.35
Rot. Bonds2

About (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

(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 (PubChem CID 102459562) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102459562
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name(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
SMILESC=C1C[C@@H]([C@@H]2CC[C@@H]3N2C(=O)CC[C@@H](OC)[C@]32CC(C)C(=O)O2)OC1=O
InChIInChI=1S/C19H25NO6/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/h11-15H,1,4-9H2,2-3H3/t11?,12-,13-,14-,15+,19-/m0/s1
InChIKeyCOWSGICHCNYNNB-GIKDIOMASA-N
XLogP1.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@@H]([C@@H]2CC[C@@H]3N2C(=O)CC[C@@H](OC)[C@]32CC(C)C(=O)O2)OC1=O.
What is the InChIKey of (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?
The InChIKey is COWSGICHCNYNNB-GIKDIOMASA-N. The full InChI is InChI=1S/C19H25NO6/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/h11-15H,1,4-9H2,2-3H3/t11?,12-,13-,14-,15+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.41 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102459562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).