(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

C18H27NO2 — CID 25116001

IUPAC(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/CNCCC)CC[C@@H]12
InChIInChI=1S/C18H27NO2/c1-4-10-19-12-15-7-5-6-13(2)11-17-16(9-8-15)14(3)18(20)21-17/h7,11,16-17,19H,3-6,8-10,12H2,1-2H3/b13-11+,15-7+/t16-,17+/m0/s1
InChIKeySESFIXOPXLQGFY-RZNZMDGJSA-N
MW289.42 g/mol
LogP3.53
Rot. Bonds4

About (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (PubChem CID 25116001) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID25116001
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/CNCCC)CC[C@@H]12
InChIInChI=1S/C18H27NO2/c1-4-10-19-12-15-7-5-6-13(2)11-17-16(9-8-15)14(3)18(20)21-17/h7,11,16-17,19H,3-6,8-10,12H2,1-2H3/b13-11+,15-7+/t16-,17+/m0/s1
InChIKeySESFIXOPXLQGFY-RZNZMDGJSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-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 (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (CID 25116001) is (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/CNCCC)CC[C@@H]12.
What is the InChIKey of (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The InChIKey is SESFIXOPXLQGFY-RZNZMDGJSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-10-19-12-15-7-5-6-13(2)11-17-16(9-8-15)14(3)18(20)21-17/h7,11,16-17,19H,3-6,8-10,12H2,1-2H3/b13-11+,15-7+/t16-,17+/m0/s1.
What are the key properties of (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one has a molecular weight of 289.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 25116001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).