(1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one

C21H36N2O3 — CID 155546591

IUPAC(1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
SMILESC[C@@H]1C[C@@H]2OC(=O)[C@@H](CNCCN3CCCC3)[C@H]2C[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H36N2O3/c1-14-11-18-15(12-21(2)17(14)5-6-19(21)24)16(20(25)26-18)13-22-7-10-23-8-3-4-9-23/h14-19,22,24H,3-13H2,1-2H3/t14-,15-,16+,17+,18+,19+,21+/m1/s1
InChIKeyDTBGTHNBOWFYDU-AUXNIDRLSA-N
MW364.53 g/mol
LogP2.04
Rot. Bonds5

About (1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one

(1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one (PubChem CID 155546591) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is (1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
PubChem CID155546591
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Name(1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
SMILESC[C@@H]1C[C@@H]2OC(=O)[C@@H](CNCCN3CCCC3)[C@H]2C[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H36N2O3/c1-14-11-18-15(12-21(2)17(14)5-6-19(21)24)16(20(25)26-18)13-22-7-10-23-8-3-4-9-23/h14-19,22,24H,3-13H2,1-2H3/t14-,15-,16+,17+,18+,19+,21+/m1/s1
InChIKeyDTBGTHNBOWFYDU-AUXNIDRLSA-N
XLogP2.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one?
The IUPAC name of (1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one (CID 155546591) is (1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one.
What is the SMILES notation for (1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one?
The canonical SMILES for (1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one is C[C@@H]1C[C@@H]2OC(=O)[C@@H](CNCCN3CCCC3)[C@H]2C[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one?
The InChIKey is DTBGTHNBOWFYDU-AUXNIDRLSA-N. The full InChI is InChI=1S/C21H36N2O3/c1-14-11-18-15(12-21(2)17(14)5-6-19(21)24)16(20(25)26-18)13-22-7-10-23-8-3-4-9-23/h14-19,22,24H,3-13H2,1-2H3/t14-,15-,16+,17+,18+,19+,21+/m1/s1.
What are the key properties of (1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one?
(1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one has a molecular weight of 364.53 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one is sourced from PubChem (CID 155546591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).