(3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C22H38N2O5 — CID 11874956

IUPAC(3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCN4CCOCC4)[C@H]3C[C@]21O
InChIInChI=1S/C22H38N2O5/c1-20-5-4-6-21(2,27-3)22(20,26)13-16-17(19(25)29-18(16)14-20)15-23-7-8-24-9-11-28-12-10-24/h16-18,23,26H,4-15H2,1-3H3/t16-,17-,18-,20-,21-,22+/m1/s1
InChIKeyKIHWOIFCLKGLKQ-ZRJJWSOFSA-N
MW410.56 g/mol
LogP1.19
Rot. Bonds6

About (3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 11874956) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is (3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID11874956
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name(3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCN4CCOCC4)[C@H]3C[C@]21O
InChIInChI=1S/C22H38N2O5/c1-20-5-4-6-21(2,27-3)22(20,26)13-16-17(19(25)29-18(16)14-20)15-23-7-8-24-9-11-28-12-10-24/h16-18,23,26H,4-15H2,1-3H3/t16-,17-,18-,20-,21-,22+/m1/s1
InChIKeyKIHWOIFCLKGLKQ-ZRJJWSOFSA-N
XLogP1.19
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 11874956) is (3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCN4CCOCC4)[C@H]3C[C@]21O.
What is the InChIKey of (3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is KIHWOIFCLKGLKQ-ZRJJWSOFSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-20-5-4-6-21(2,27-3)22(20,26)13-16-17(19(25)29-18(16)14-20)15-23-7-8-24-9-11-28-12-10-24/h16-18,23,26H,4-15H2,1-3H3/t16-,17-,18-,20-,21-,22+/m1/s1.
What are the key properties of (3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 410.56 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 11874956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).