(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide

C18H25NO3 — CID 140523954

IUPAC(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)NCCC)CC[C@H]12
InChIInChI=1S/C18H25NO3/c1-4-10-19-17(20)14-7-5-6-12(2)11-16-15(9-8-14)13(3)18(21)22-16/h7,11,15-16H,3-6,8-10H2,1-2H3,(H,19,20)/b12-11-,14-7+/t15-,16-/m1/s1
InChIKeyLIXNCCRISOSDRW-BXBSSQLTSA-N
MW303.40 g/mol
LogP3.06
Rot. Bonds3

About (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide

(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide (PubChem CID 140523954) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide.

Molecular Properties

Compound Name(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
PubChem CID140523954
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)NCCC)CC[C@H]12
InChIInChI=1S/C18H25NO3/c1-4-10-19-17(20)14-7-5-6-12(2)11-16-15(9-8-14)13(3)18(21)22-16/h7,11,15-16H,3-6,8-10H2,1-2H3,(H,19,20)/b12-11-,14-7+/t15-,16-/m1/s1
InChIKeyLIXNCCRISOSDRW-BXBSSQLTSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide with MolForge

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Related Compounds

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[(3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate
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TrxR1-IN-2
CID 172676878
(2S)-4-methyl-2-octyl-5-oxo-N-prop-2-enyl-2H-furan-3-carboxamide
CID 9994549
(3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
CID 24944962
(3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
CID 24944964
(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(propylaminomethyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 25116001
(3aS,6E,10E,11aR)-6-[(2-hydroxyethylamino)methyl]-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 25116002
(3aS,6E,10E,11aR)-N,N-diethyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
CID 57562040
(3aS,6E,10E,11aR)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 57562045

Frequently Asked Questions

What is the IUPAC name of (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
The IUPAC name of (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide (CID 140523954) is (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide.
What is the SMILES notation for (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
The canonical SMILES for (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide is C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)NCCC)CC[C@H]12.
What is the InChIKey of (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
The InChIKey is LIXNCCRISOSDRW-BXBSSQLTSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-10-19-17(20)14-7-5-6-12(2)11-16-15(9-8-14)13(3)18(21)22-16/h7,11,15-16H,3-6,8-10H2,1-2H3,(H,19,20)/b12-11-,14-7+/t15-,16-/m1/s1.
What are the key properties of (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide has a molecular weight of 303.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide is sourced from PubChem (CID 140523954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).