ethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate

C22H35N2O5+ — CID 11875779

IUPACethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1
InChIInChI=1S/C22H34N2O5/c1-3-27-20(26)24-9-7-23(8-10-24)13-16-15-11-18-21(2,12-17(15)29-19(16)25)5-4-6-22(18)14-28-22/h15-18H,3-14H2,1-2H3/p+1/t15-,16-,17-,18-,21-,22+/m1/s1
InChIKeyVDRCIIMBFOKFJW-MEILYROSSA-O
MW407.53 g/mol
LogP0.87
Rot. Bonds3

About ethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate

ethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate (PubChem CID 11875779) has the molecular formula C22H35N2O5+ and a molecular weight of 407.53 g/mol. Its IUPAC name is ethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate
PubChem CID11875779
Molecular FormulaC22H35N2O5+
Molecular Weight407.53 g/mol
Exact Mass407.25
IUPAC Nameethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1
InChIInChI=1S/C22H34N2O5/c1-3-27-20(26)24-9-7-23(8-10-24)13-16-15-11-18-21(2,12-17(15)29-19(16)25)5-4-6-22(18)14-28-22/h15-18H,3-14H2,1-2H3/p+1/t15-,16-,17-,18-,21-,22+/m1/s1
InChIKeyVDRCIIMBFOKFJW-MEILYROSSA-O
XLogP0.87
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[[(3S,3aR,4aR,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperidin-1-ium-3-carboxylate
CID 11876907
(3S,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11874951
(3S,3aR,4aS,5R,8aR,9aR)-8a-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11917435
ethyl 1-[[(3R,3aR,4aS,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperidine-4-carboxylate
CID 100885956
(3S,3aR,4aR,5S,8aR,9aR)-8a-methyl-3-(pyrrolidin-1-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11876560
(3R,3aR,4aR,5R,8aR,9aR)-3-[(4-ethylpiperazin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 28636919
(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11873629
(3S,3aR,4aS,5R,8aR,9aR)-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11876645
(3R,3aR,4aS,5R,8aR,9aR)-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7083709
(3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7094565
(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11873651
(3R,3aS,4aR,5S,8aR,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163077810

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate (CID 11875779) is ethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1.
What is the InChIKey of ethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate?
The InChIKey is VDRCIIMBFOKFJW-MEILYROSSA-O. The full InChI is InChI=1S/C22H34N2O5/c1-3-27-20(26)24-9-7-23(8-10-24)13-16-15-11-18-21(2,12-17(15)29-19(16)25)5-4-6-22(18)14-28-22/h15-18H,3-14H2,1-2H3/p+1/t15-,16-,17-,18-,21-,22+/m1/s1.
What are the key properties of ethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate has a molecular weight of 407.53 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 11875779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).