(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

C19H25NO4 — CID 155550598

IUPAC(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](CN4CCOCC4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C19H25NO4/c1-12-15(21)4-6-19(2)5-3-13-14(11-20-7-9-23-10-8-20)18(22)24-17(13)16(12)19/h4,6,13-14,17H,3,5,7-11H2,1-2H3/t13-,14-,17-,19-/m0/s1
InChIKeyVPXUMLZZVACDHH-IPQUUHLSSA-N
MW331.41 g/mol
LogP1.73
Rot. Bonds2

About (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 155550598) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID155550598
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](CN4CCOCC4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C19H25NO4/c1-12-15(21)4-6-19(2)5-3-13-14(11-20-7-9-23-10-8-20)18(22)24-17(13)16(12)19/h4,6,13-14,17H,3,5,7-11H2,1-2H3/t13-,14-,17-,19-/m0/s1
InChIKeyVPXUMLZZVACDHH-IPQUUHLSSA-N
XLogP1.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 155550598) is (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2[C@H]3OC(=O)[C@@H](CN4CCOCC4)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is VPXUMLZZVACDHH-IPQUUHLSSA-N. The full InChI is InChI=1S/C19H25NO4/c1-12-15(21)4-6-19(2)5-3-13-14(11-20-7-9-23-10-8-20)18(22)24-17(13)16(12)19/h4,6,13-14,17H,3,5,7-11H2,1-2H3/t13-,14-,17-,19-/m0/s1.
What are the key properties of (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 331.41 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 155550598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).