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

C20H33NO4 — CID 11874670

IUPAC(3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]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](CN(C)CC(OC)OC)[C@H]3C[C@@H]12
InChIInChI=1S/C20H33NO4/c1-13-7-6-8-20(2)10-17-14(9-16(13)20)15(19(22)25-17)11-21(3)12-18(23-4)24-5/h14-18H,1,6-12H2,2-5H3/t14-,15-,16+,17-,20-/m1/s1
InChIKeyYHZOBPBMQMCRTE-ISIBIEBGSA-N
MW351.49 g/mol
LogP2.85
Rot. Bonds6

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

(3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 11874670) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is (3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]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(3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID11874670
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name(3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]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](CN(C)CC(OC)OC)[C@H]3C[C@@H]12
InChIInChI=1S/C20H33NO4/c1-13-7-6-8-20(2)10-17-14(9-16(13)20)15(19(22)25-17)11-21(3)12-18(23-4)24-5/h14-18H,1,6-12H2,2-5H3/t14-,15-,16+,17-,20-/m1/s1
InChIKeyYHZOBPBMQMCRTE-ISIBIEBGSA-N
XLogP2.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 99975640
(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
(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
(3R,3aS,4aS,8aR,9aR)-3-[[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162870282
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
(3R,3aR,4aS,8aR,9aR)-3-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 124867913
(3aR,4aS,8aR,9aR)-3-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 155901300
[[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,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]amino] acetate
CID 129420188
(3S,3aS,4aS,8aR,9aR)-3-[[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163075492
(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,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 99979641

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]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 (3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 11874670) is (3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]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 (3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]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 (3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]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](CN(C)CC(OC)OC)[C@H]3C[C@@H]12.
What is the InChIKey of (3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is YHZOBPBMQMCRTE-ISIBIEBGSA-N. The full InChI is InChI=1S/C20H33NO4/c1-13-7-6-8-20(2)10-17-14(9-16(13)20)15(19(22)25-17)11-21(3)12-18(23-4)24-5/h14-18H,1,6-12H2,2-5H3/t14-,15-,16+,17-,20-/m1/s1.
What are the key properties of (3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]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 351.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]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 11874670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).