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

C18H25NO4 — CID 24945058

IUPAC(3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
SMILESC=C1C(=O)O[C@H]2C=C(C)CC/C=C(/C(=O)NCCOC)CC[C@H]12
InChIInChI=1S/C18H25NO4/c1-12-5-4-6-14(17(20)19-9-10-22-3)7-8-15-13(2)18(21)23-16(15)11-12/h6,11,15-16H,2,4-5,7-10H2,1,3H3,(H,19,20)/b12-11?,14-6+/t15-,16+/m1/s1
InChIKeyHCJIPONVCQQNQA-JUKKHQLHSA-N
MW319.40 g/mol
LogP2.29
Rot. Bonds4

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

(3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide (PubChem CID 24945058) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide.

Molecular Properties

Compound Name(3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
PubChem CID24945058
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
SMILESC=C1C(=O)O[C@H]2C=C(C)CC/C=C(/C(=O)NCCOC)CC[C@H]12
InChIInChI=1S/C18H25NO4/c1-12-5-4-6-14(17(20)19-9-10-22-3)7-8-15-13(2)18(21)23-16(15)11-12/h6,11,15-16H,2,4-5,7-10H2,1,3H3,(H,19,20)/b12-11?,14-6+/t15-,16+/m1/s1
InChIKeyHCJIPONVCQQNQA-JUKKHQLHSA-N
XLogP2.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 25116004
[(3aS,6E,8R,9S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 162891451
(6E,10E)-6,10-bis(hydroxymethyl)-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 11414390
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237
(3aR,4R,6E,10E,11aR)-10-methyl-4-[(2S)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 163052015
(4R,6Z,10E,11aR)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 23844086
[(3aR,4S,6E,10Z,11aR)-4-acetyloxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate
CID 101277394
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(methoxymethyl)but-2-enoate
CID 11760583
[(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5281475
[(3aR,4R,6E,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163049185
4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 163092783
[(1S,4R,6R,8S,9Z,11R)-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
CID 162866227

Frequently Asked Questions

What is the IUPAC name of (3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
The IUPAC name of (3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide (CID 24945058) is (3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide.
What is the SMILES notation for (3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
The canonical SMILES for (3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide is C=C1C(=O)O[C@H]2C=C(C)CC/C=C(/C(=O)NCCOC)CC[C@H]12.
What is the InChIKey of (3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
The InChIKey is HCJIPONVCQQNQA-JUKKHQLHSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-5-4-6-14(17(20)19-9-10-22-3)7-8-15-13(2)18(21)23-16(15)11-12/h6,11,15-16H,2,4-5,7-10H2,1,3H3,(H,19,20)/b12-11?,14-6+/t15-,16+/m1/s1.
What are the key properties of (3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide?
(3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide is sourced from PubChem (CID 24945058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).