(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C17H27NO4 — CID 135397588

IUPAC(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@]4(CO4)[C@@H]3C[C@H]12
InChIInChI=1S/C17H27NO4/c1-16-5-4-14(19)17(9-21-17)13(16)6-10-11(8-18(2)3)15(20)22-12(10)7-16/h10-14,19H,4-9H2,1-3H3/t10-,11+,12-,13-,14-,16-,17+/m1/s1
InChIKeyPLNIJXQAJFMVLA-BWQXAQMXSA-N
MW309.41 g/mol
LogP1.05
Rot. Bonds2

About (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 135397588) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID135397588
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@]4(CO4)[C@@H]3C[C@H]12
InChIInChI=1S/C17H27NO4/c1-16-5-4-14(19)17(9-21-17)13(16)6-10-11(8-18(2)3)15(20)22-12(10)7-16/h10-14,19H,4-9H2,1-3H3/t10-,11+,12-,13-,14-,16-,17+/m1/s1
InChIKeyPLNIJXQAJFMVLA-BWQXAQMXSA-N
XLogP1.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 135397588) is (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.
What is the SMILES notation for (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@]4(CO4)[C@@H]3C[C@H]12.
What is the InChIKey of (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is PLNIJXQAJFMVLA-BWQXAQMXSA-N. The full InChI is InChI=1S/C17H27NO4/c1-16-5-4-14(19)17(9-21-17)13(16)6-10-11(8-18(2)3)15(20)22-12(10)7-16/h10-14,19H,4-9H2,1-3H3/t10-,11+,12-,13-,14-,16-,17+/m1/s1.
What are the key properties of (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 309.41 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 135397588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).