(3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one

C17H29NO3 — CID 155129874

IUPAC(3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one
SMILESCN(C)C[C@@H]1C(=O)O[C@@H]2CC3(C)CCCC(CO)C3C[C@H]12
InChIInChI=1S/C17H29NO3/c1-17-6-4-5-11(10-19)14(17)7-12-13(9-18(2)3)16(20)21-15(12)8-17/h11-15,19H,4-10H2,1-3H3/t11?,12-,13+,14?,15-,17?/m1/s1
InChIKeyJLAFLWKYFGNNNX-APUSBRQTSA-N
MW295.42 g/mol
LogP1.91
Rot. Bonds3

About (3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one

(3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one (PubChem CID 155129874) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one
PubChem CID155129874
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one
SMILESCN(C)C[C@@H]1C(=O)O[C@@H]2CC3(C)CCCC(CO)C3C[C@H]12
InChIInChI=1S/C17H29NO3/c1-17-6-4-5-11(10-19)14(17)7-12-13(9-18(2)3)16(20)21-15(12)8-17/h11-15,19H,4-10H2,1-3H3/t11?,12-,13+,14?,15-,17?/m1/s1
InChIKeyJLAFLWKYFGNNNX-APUSBRQTSA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one (CID 155129874) is (3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one is CN(C)C[C@@H]1C(=O)O[C@@H]2CC3(C)CCCC(CO)C3C[C@H]12.
What is the InChIKey of (3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is JLAFLWKYFGNNNX-APUSBRQTSA-N. The full InChI is InChI=1S/C17H29NO3/c1-17-6-4-5-11(10-19)14(17)7-12-13(9-18(2)3)16(20)21-15(12)8-17/h11-15,19H,4-10H2,1-3H3/t11?,12-,13+,14?,15-,17?/m1/s1.
What are the key properties of (3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one?
(3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 295.42 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,9aR)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-8a-methyl-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 155129874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).