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

C19H29NO3 — CID 12068934

IUPAC(3aR,4aS,7S,8aR,9aR)-7-hydroxy-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=C1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)C(CN4CCCC4)[C@H]3C[C@@H]12
InChIInChI=1S/C19H29NO3/c1-12-7-13(21)9-19(2)10-17-14(8-16(12)19)15(18(22)23-17)11-20-5-3-4-6-20/h13-17,21H,1,3-11H2,2H3/t13-,14+,15?,16-,17+,19+/m0/s1
InChIKeyOPCRBXPLDKCGMZ-ZXKJWYPDSA-N
MW319.45 g/mol
LogP2.37
Rot. Bonds2

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

(3aR,4aS,7S,8aR,9aR)-7-hydroxy-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 12068934) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3aR,4aS,7S,8aR,9aR)-7-hydroxy-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(3aR,4aS,7S,8aR,9aR)-7-hydroxy-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 CID12068934
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name(3aR,4aS,7S,8aR,9aR)-7-hydroxy-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=C1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)C(CN4CCCC4)[C@H]3C[C@@H]12
InChIInChI=1S/C19H29NO3/c1-12-7-13(21)9-19(2)10-17-14(8-16(12)19)15(18(22)23-17)11-20-5-3-4-6-20/h13-17,21H,1,3-11H2,2H3/t13-,14+,15?,16-,17+,19+/m0/s1
InChIKeyOPCRBXPLDKCGMZ-ZXKJWYPDSA-N
XLogP2.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4aS,7S,8aR,9aR)-7-hydroxy-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 (3aR,4aS,7S,8aR,9aR)-7-hydroxy-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 12068934) is (3aR,4aS,7S,8aR,9aR)-7-hydroxy-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 (3aR,4aS,7S,8aR,9aR)-7-hydroxy-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 (3aR,4aS,7S,8aR,9aR)-7-hydroxy-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=C1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)C(CN4CCCC4)[C@H]3C[C@@H]12.
What is the InChIKey of (3aR,4aS,7S,8aR,9aR)-7-hydroxy-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 OPCRBXPLDKCGMZ-ZXKJWYPDSA-N. The full InChI is InChI=1S/C19H29NO3/c1-12-7-13(21)9-19(2)10-17-14(8-16(12)19)15(18(22)23-17)11-20-5-3-4-6-20/h13-17,21H,1,3-11H2,2H3/t13-,14+,15?,16-,17+,19+/m0/s1.
What are the key properties of (3aR,4aS,7S,8aR,9aR)-7-hydroxy-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3aR,4aS,7S,8aR,9aR)-7-hydroxy-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 319.45 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aS,7S,8aR,9aR)-7-hydroxy-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 12068934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).