(3S,3'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione

C15H23NO5 — CID 71479735

IUPAC(3S,3'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[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](CO)CC[C@H]2[C@@]12C[C@@H](C)C(=O)O2
InChIInChI=1S/C15H23NO5/c1-9-7-15(21-14(9)19)11-4-3-10(8-17)16(11)13(18)6-5-12(15)20-2/h9-12,17H,3-8H2,1-2H3/t9-,10+,11+,12-,15+/m1/s1
InChIKeyUJPQZKCFTWWKCI-KYSMWIMPSA-N
MW297.35 g/mol
LogP0.47
Rot. Bonds2

About (3S,3'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione

(3S,3'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione (PubChem CID 71479735) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3S,3'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[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'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione
PubChem CID71479735
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name(3S,3'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[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](CO)CC[C@H]2[C@@]12C[C@@H](C)C(=O)O2
InChIInChI=1S/C15H23NO5/c1-9-7-15(21-14(9)19)11-4-3-10(8-17)16(11)13(18)6-5-12(15)20-2/h9-12,17H,3-8H2,1-2H3/t9-,10+,11+,12-,15+/m1/s1
InChIKeyUJPQZKCFTWWKCI-KYSMWIMPSA-N
XLogP0.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[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,3'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[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'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione (CID 71479735) is (3S,3'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[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'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[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'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[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](CO)CC[C@H]2[C@@]12C[C@@H](C)C(=O)O2.
What is the InChIKey of (3S,3'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione?
The InChIKey is UJPQZKCFTWWKCI-KYSMWIMPSA-N. The full InChI is InChI=1S/C15H23NO5/c1-9-7-15(21-14(9)19)11-4-3-10(8-17)16(11)13(18)6-5-12(15)20-2/h9-12,17H,3-8H2,1-2H3/t9-,10+,11+,12-,15+/m1/s1.
What are the key properties of (3S,3'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione?
(3S,3'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione has a molecular weight of 297.35 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,8R,9S,9aS)-3-(hydroxymethyl)-8-methoxy-3'-methylspiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione is sourced from PubChem (CID 71479735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).