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

C16H21NO3 — CID 24944962

IUPAC(3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-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)NC)CC[C@@H]12
InChIInChI=1S/C16H21NO3/c1-10-5-4-6-12(15(18)17-3)7-8-13-11(2)16(19)20-14(13)9-10/h6,9,13-14H,2,4-5,7-8H2,1,3H3,(H,17,18)/b10-9+,12-6+/t13-,14+/m0/s1
InChIKeyOHJGVTMCGJOURL-QRIDBXFVSA-N
MW275.35 g/mol
LogP2.28
Rot. Bonds1

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

(3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide (PubChem CID 24944962) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide.

Molecular Properties

Compound Name(3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
PubChem CID24944962
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-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)NC)CC[C@@H]12
InChIInChI=1S/C16H21NO3/c1-10-5-4-6-12(15(18)17-3)7-8-13-11(2)16(19)20-14(13)9-10/h6,9,13-14H,2,4-5,7-8H2,1,3H3,(H,17,18)/b10-9+,12-6+/t13-,14+/m0/s1
InChIKeyOHJGVTMCGJOURL-QRIDBXFVSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.28
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 (3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
The IUPAC name of (3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide (CID 24944962) is (3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide.
What is the SMILES notation for (3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
The canonical SMILES for (3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-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)NC)CC[C@@H]12.
What is the InChIKey of (3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
The InChIKey is OHJGVTMCGJOURL-QRIDBXFVSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-5-4-6-12(15(18)17-3)7-8-13-11(2)16(19)20-14(13)9-10/h6,9,13-14H,2,4-5,7-8H2,1,3H3,(H,17,18)/b10-9+,12-6+/t13-,14+/m0/s1.
What are the key properties of (3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
(3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,10E,11aR)-N,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide is sourced from PubChem (CID 24944962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).