(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C19H29NO2 — CID 6984630

IUPAC(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC4)[C@H]3C[C@@H]12
InChIInChI=1S/C19H29NO2/c1-13-6-5-7-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-8-3-4-9-20/h14-17H,1,3-12H2,2H3/t14-,15+,16+,17-,19-/m1/s1
InChIKeyVMSHHLDIVCLEKR-DIKXUDHVSA-N
MW303.45 g/mol
LogP3.40
Rot. Bonds2

About (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 6984630) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID6984630
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC4)[C@H]3C[C@@H]12
InChIInChI=1S/C19H29NO2/c1-13-6-5-7-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-8-3-4-9-20/h14-17H,1,3-12H2,2H3/t14-,15+,16+,17-,19-/m1/s1
InChIKeyVMSHHLDIVCLEKR-DIKXUDHVSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 6984630) is (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC4)[C@H]3C[C@@H]12.
What is the InChIKey of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is VMSHHLDIVCLEKR-DIKXUDHVSA-N. The full InChI is InChI=1S/C19H29NO2/c1-13-6-5-7-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-8-3-4-9-20/h14-17H,1,3-12H2,2H3/t14-,15+,16+,17-,19-/m1/s1.
What are the key properties of (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 303.45 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 6984630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).