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

C19H29NO2S — CID 904744

IUPAC(3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-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](CN4CCSCC4)[C@@H]3C[C@@H]12
InChIInChI=1S/C19H29NO2S/c1-13-4-3-5-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-6-8-23-9-7-20/h14-17H,1,3-12H2,2H3/t14-,15-,16-,17+,19-/m0/s1
InChIKeyZCCNWNMIFSQHGL-CWLGOENISA-N
MW335.51 g/mol
LogP3.35
Rot. Bonds2

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

(3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 904744) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is (3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID904744
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name(3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-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](CN4CCSCC4)[C@@H]3C[C@@H]12
InChIInChI=1S/C19H29NO2S/c1-13-4-3-5-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-6-8-23-9-7-20/h14-17H,1,3-12H2,2H3/t14-,15-,16-,17+,19-/m0/s1
InChIKeyZCCNWNMIFSQHGL-CWLGOENISA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
(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,4aS,8aR,9aR)-8a-methyl-5-methylene-3-(morpholinomethyl)decahydronaphtho[2,3-b]furan-2(3H)-one
CID 16397537
(3R,3aR,4aS,8aR,9aR)-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 28637408
(3R,3aR,4aS,8aR,9aR)-3-[(dipropylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 44357204
(3R,3aR,4aS,8aR,9aR)-3-[(dimethylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 44357446
(3S,3aR,8aR,9aR)-8a-methyl-5-methylene-3-((2-methylpiperidin-1-yl)methyl)decahydronaphtho[2,3-b]furan-2(3H)-one
CID 16396924
(3S,3aR,8aR,9aR)-3-(((S)-2-ethylpiperidin-1-yl)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16397031
ethyl 1-(((3S,3aR,8aR,9aR)-8a-methyl-5-methylene-2-oxododecahydronaphtho[2,3-b]furan-3-yl)methyl)piperidine-4-carboxylate
CID 16397051
(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-(thiomorpholinomethyl)-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
CID 16400349

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 904744) is (3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-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](CN4CCSCC4)[C@@H]3C[C@@H]12.
What is the InChIKey of (3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is ZCCNWNMIFSQHGL-CWLGOENISA-N. The full InChI is InChI=1S/C19H29NO2S/c1-13-4-3-5-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-6-8-23-9-7-20/h14-17H,1,3-12H2,2H3/t14-,15-,16-,17+,19-/m0/s1.
What are the key properties of (3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 335.51 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 904744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).