(3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C22H34NO4+ — CID 11920228

IUPAC(3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC5(CC4)OCCO5)[C@H]3C[C@H]12
InChIInChI=1S/C22H33NO4/c1-15-4-3-5-21(2)13-19-16(12-18(15)21)17(20(24)27-19)14-23-8-6-22(7-9-23)25-10-11-26-22/h16-19H,1,3-14H2,2H3/p+1/t16-,17-,18-,19-,21-/m1/s1
InChIKeyPAXXEMKFBLFNJK-DRJBRKBZSA-O
MW376.52 g/mol
LogP1.72
Rot. Bonds2

About (3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

(3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 11920228) has the molecular formula C22H34NO4+ and a molecular weight of 376.52 g/mol. Its IUPAC name is (3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID11920228
Molecular FormulaC22H34NO4+
Molecular Weight376.52 g/mol
Exact Mass376.25
IUPAC Name(3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC5(CC4)OCCO5)[C@H]3C[C@H]12
InChIInChI=1S/C22H33NO4/c1-15-4-3-5-21(2)13-19-16(12-18(15)21)17(20(24)27-19)14-23-8-6-22(7-9-23)25-10-11-26-22/h16-19H,1,3-14H2,2H3/p+1/t16-,17-,18-,19-,21-/m1/s1
InChIKeyPAXXEMKFBLFNJK-DRJBRKBZSA-O
XLogP1.72
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11876877
(3R,3aR,4aS,8aR,9aR)-3-(azepan-1-ium-1-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7094541
(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11876807
(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11876529
(3R,3aR,4aS,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7069381
(3R,3aR,4aS,8aS,9aR)-3-[[[(3S,3aR,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 124794614
(3S,3aS,4aS,8aR,9aR)-3-[[[(3S,3aS,4aR,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 51704544
(3S,3aR,4aR,8aR,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11915904
3-[[(8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl)methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;hydrate
CID 44662051
8a-methyl-5-methylidene-3-(morpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3837067
(3R,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-3-(piperidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11875930
(3R,3aR,4aS,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162923993

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 11920228) is (3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC5(CC4)OCCO5)[C@H]3C[C@H]12.
What is the InChIKey of (3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is PAXXEMKFBLFNJK-DRJBRKBZSA-O. The full InChI is InChI=1S/C22H33NO4/c1-15-4-3-5-21(2)13-19-16(12-18(15)21)17(20(24)27-19)14-23-8-6-22(7-9-23)25-10-11-26-22/h16-19H,1,3-14H2,2H3/p+1/t16-,17-,18-,19-,21-/m1/s1.
What are the key properties of (3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 376.52 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 11920228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).