(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

C25H42N2O2+2 — CID 11876807

IUPAC(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
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC([NH+]5CCCCC5)CC4)[C@H]3C[C@H]12
InChIInChI=1S/C25H40N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-13-8-19(9-14-26)27-11-4-3-5-12-27/h19-23H,1,3-17H2,2H3/p+2/t20-,21-,22-,23-,25-/m1/s1
InChIKeyLWCXKNMSQYVAHH-BBPVLXATSA-P
MW402.62 g/mol
LogP1.42
Rot. Bonds3

About (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

(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 (PubChem CID 11876807) has the molecular formula C25H42N2O2+2 and a molecular weight of 402.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11876807
Molecular FormulaC25H42N2O2+2
Molecular Weight402.62 g/mol
Exact Mass402.32
IUPAC Name(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
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC([NH+]5CCCCC5)CC4)[C@H]3C[C@H]12
InChIInChI=1S/C25H40N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-13-8-19(9-14-26)27-11-4-3-5-12-27/h19-23H,1,3-17H2,2H3/p+2/t20-,21-,22-,23-,25-/m1/s1
InChIKeyLWCXKNMSQYVAHH-BBPVLXATSA-P
XLogP1.42
TPSA35.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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,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
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
3-[(cyclohexylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3830520
(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,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
(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
8a-methyl-5-methylidene-3-[(4-methylpiperidin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 4262968

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC([NH+]5CCCCC5)CC4)[C@H]3C[C@H]12.
What is the InChIKey of (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?
The InChIKey is LWCXKNMSQYVAHH-BBPVLXATSA-P. The full InChI is InChI=1S/C25H40N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-13-8-19(9-14-26)27-11-4-3-5-12-27/h19-23H,1,3-17H2,2H3/p+2/t20-,21-,22-,23-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.62 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11876807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).