(3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C26H46N2O2 — CID 40640993

IUPAC(3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-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](CNCCCN(CCCC)CCCC)[C@H]3C[C@H]12
InChIInChI=1S/C26H46N2O2/c1-5-7-14-28(15-8-6-2)16-10-13-27-19-22-21-17-23-20(3)11-9-12-26(23,4)18-24(21)30-25(22)29/h21-24,27H,3,5-19H2,1-2,4H3/t21-,22+,23-,24+,26-/m1/s1
InChIKeyCURRYBTXBNEGJH-CAIUVPPLSA-N
MW418.67 g/mol
LogP5.18
Rot. Bonds12

About (3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

(3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 40640993) has the molecular formula C26H46N2O2 and a molecular weight of 418.67 g/mol. Its IUPAC name is (3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID40640993
Molecular FormulaC26H46N2O2
Molecular Weight418.67 g/mol
Exact Mass418.36
IUPAC Name(3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-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](CNCCCN(CCCC)CCCC)[C@H]3C[C@H]12
InChIInChI=1S/C26H46N2O2/c1-5-7-14-28(15-8-6-2)16-10-13-27-19-22-21-17-23-20(3)11-9-12-26(23,4)18-24(21)30-25(22)29/h21-24,27H,3,5-19H2,1-2,4H3/t21-,22+,23-,24+,26-/m1/s1
InChIKeyCURRYBTXBNEGJH-CAIUVPPLSA-N
XLogP5.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,4aS,8aR,9aR)-3-(diethylaminomethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 10267109
(3S,3aR,4aS,8aR,9aR)-3-((2,6-dimethylmorpholino)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16395621
(3S,3aR,8aR,9aR)-3-(((2,2-dimethoxyethyl)(methyl)amino)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16398248
(3S,3aR,8aR,9aR)-8a-methyl-5-methylene-3-(((6-methylheptan-2-yl)amino)methyl)decahydronaphtho[2,3-b]furan-2(3H)-one
CID 16398325
(3S,3aR,8aR,9aR)-3-(((2-(diethylamino)ethyl)amino)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one oxalate
CID 24761199
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 6984630
(3R,3aR,4aS,8aR,9aR)-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 11875928
(3S,3aR,8aR,9aR)-3-(((2-(dimethylamino)ethyl)amino)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16397018
(3S,3aR,8aR,9aR)-3-(((2,2-dimethoxyethyl)amino)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16397024
(3S,3aR,8aR,9aR)-3-((isobutylamino)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16397078
(3S,3aR,8aR,9aR)-3-((sec-butylamino)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16397103
(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylene-3-(morpholinomethyl)decahydronaphtho[2,3-b]furan-2(3H)-one
CID 16397537

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 40640993) is (3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-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 (3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-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](CNCCCN(CCCC)CCCC)[C@H]3C[C@H]12.
What is the InChIKey of (3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is CURRYBTXBNEGJH-CAIUVPPLSA-N. The full InChI is InChI=1S/C26H46N2O2/c1-5-7-14-28(15-8-6-2)16-10-13-27-19-22-21-17-23-20(3)11-9-12-26(23,4)18-24(21)30-25(22)29/h21-24,27H,3,5-19H2,1-2,4H3/t21-,22+,23-,24+,26-/m1/s1.
What are the key properties of (3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-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 418.67 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aR,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-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 40640993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).