(3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one

C19H29NO5 — CID 56654357

IUPAC(3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)C(CN4CCOCC4)[C@]3(O)CC[C@@]2(C)CCC1O
InChIInChI=1S/C19H29NO5/c1-12-14(21)3-4-18(2)5-6-19(23)13(11-20-7-9-24-10-8-20)17(22)25-16(19)15(12)18/h13-14,16,21,23H,3-11H2,1-2H3/t13?,14?,16-,18+,19+/m0/s1
InChIKeyUUOQGPOSYCFBFC-TZJOADAASA-N
MW351.44 g/mol
LogP0.86
Rot. Bonds2

About (3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one

(3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 56654357) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is (3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID56654357
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name(3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)C(CN4CCOCC4)[C@]3(O)CC[C@@]2(C)CCC1O
InChIInChI=1S/C19H29NO5/c1-12-14(21)3-4-18(2)5-6-19(23)13(11-20-7-9-24-10-8-20)17(22)25-16(19)15(12)18/h13-14,16,21,23H,3-11H2,1-2H3/t13?,14?,16-,18+,19+/m0/s1
InChIKeyUUOQGPOSYCFBFC-TZJOADAASA-N
XLogP0.86
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (CID 56654357) is (3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is CC1=C2[C@@H]3OC(=O)C(CN4CCOCC4)[C@]3(O)CC[C@@]2(C)CCC1O.
What is the InChIKey of (3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is UUOQGPOSYCFBFC-TZJOADAASA-N. The full InChI is InChI=1S/C19H29NO5/c1-12-14(21)3-4-18(2)5-6-19(23)13(11-20-7-9-24-10-8-20)17(22)25-16(19)15(12)18/h13-14,16,21,23H,3-11H2,1-2H3/t13?,14?,16-,18+,19+/m0/s1.
What are the key properties of (3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
(3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 351.44 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,9bS)-3a,8-dihydroxy-5a,9-dimethyl-3-(morpholin-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 56654357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).