5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C23H39NO2 — CID 3279508

IUPAC5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC(C)CCCC(C)NCC1C(=O)OC2CC3(C)CCCC(C)C3=CC21
InChIInChI=1S/C23H39NO2/c1-15(2)8-6-10-17(4)24-14-19-18-12-20-16(3)9-7-11-23(20,5)13-21(18)26-22(19)25/h12,15-19,21,24H,6-11,13-14H2,1-5H3
InChIKeyKVJGMYWSXQADQY-UHFFFAOYSA-N
MW361.57 g/mol
LogP5.11
Rot. Bonds7

About 5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 3279508) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID3279508
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC(C)CCCC(C)NCC1C(=O)OC2CC3(C)CCCC(C)C3=CC21
InChIInChI=1S/C23H39NO2/c1-15(2)8-6-10-17(4)24-14-19-18-12-20-16(3)9-7-11-23(20,5)13-21(18)26-22(19)25/h12,15-19,21,24H,6-11,13-14H2,1-5H3
InChIKeyKVJGMYWSXQADQY-UHFFFAOYSA-N
XLogP5.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3R,3aR,5S,8aR,9aR)-3-(diethylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 9995281
(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,5S,8aR,9aR)-3-(((2-(diethylamino)ethyl)amino)methyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16397016
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-((3,3,5-trimethylazepan-1-yl)methyl)-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16395655
(3S,3aR,8aR,9aR)-3-((sec-butylamino)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16397103
(3S,3aR,5S,8aR,9aR)-3-(azepan-1-ylmethyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16403658
(3R,3aR,5S,8aR,9aR)-3-[(dimethylamino)methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 44357185
(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(piperidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 44357285
ethyl 1-[[(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperidine-4-carboxylate
CID 25576870
5,8a-Dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3261048
3H-Naphtho[2,3-b]furan-2-one, 5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3a,5,6,7,8,8a,9,9a-octahydro-
CID 3576077
3-(Isobutylamino-methyl)-5,8a-dimethyl-3a,4,6,7,8,8a,9,9a-octahydro-3H-naphtho[2,3-b]furan-2-one
CID 3715367

Frequently Asked Questions

What is the IUPAC name of 5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 3279508) is 5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC(C)CCCC(C)NCC1C(=O)OC2CC3(C)CCCC(C)C3=CC21.
What is the InChIKey of 5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is KVJGMYWSXQADQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO2/c1-15(2)8-6-10-17(4)24-14-19-18-12-20-16(3)9-7-11-23(20,5)13-21(18)26-22(19)25/h12,15-19,21,24H,6-11,13-14H2,1-5H3.
What are the key properties of 5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 361.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8a-dimethyl-3-[(6-methylheptan-2-ylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3279508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).