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

C19H31NO4 — CID 11874532

IUPAC(3S,3aR,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)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](CNC(C)(CO)CO)[C@H]3C[C@H]12
InChIInChI=1S/C19H31NO4/c1-12-5-4-6-18(2)8-16-13(7-15(12)18)14(17(23)24-16)9-20-19(3,10-21)11-22/h13-16,20-22H,1,4-11H2,2-3H3/t13-,14-,15-,16-,18-/m1/s1
InChIKeyZPFGPEQHANNUMR-XSDHEKCYSA-N
MW337.46 g/mol
LogP1.63
Rot. Bonds5

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

(3S,3aR,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 11874532) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (3S,3aR,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)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,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID11874532
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(3S,3aR,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)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](CNC(C)(CO)CO)[C@H]3C[C@H]12
InChIInChI=1S/C19H31NO4/c1-12-5-4-6-18(2)8-16-13(7-15(12)18)14(17(23)24-16)9-20-19(3,10-21)11-22/h13-16,20-22H,1,4-11H2,2-3H3/t13-,14-,15-,16-,18-/m1/s1
InChIKeyZPFGPEQHANNUMR-XSDHEKCYSA-N
XLogP1.63
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aR,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(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
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
8a-methyl-5-methylidene-3-[(2-methylpropylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 5124469
(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,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
(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-[(2-phenylethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11873634
(3R,3aR,4aS,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162923993
(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
[[(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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)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,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 11874532) is (3S,3aR,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)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,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)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,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)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](CNC(C)(CO)CO)[C@H]3C[C@H]12.
What is the InChIKey of (3S,3aR,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)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 ZPFGPEQHANNUMR-XSDHEKCYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-12-5-4-6-18(2)8-16-13(7-15(12)18)14(17(23)24-16)9-20-19(3,10-21)11-22/h13-16,20-22H,1,4-11H2,2-3H3/t13-,14-,15-,16-,18-/m1/s1.
What are the key properties of (3S,3aR,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3S,3aR,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)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 337.46 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)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 11874532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).