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

C16H20O4 — CID 25116004

IUPACmethyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)CC[C@@H]12
InChIInChI=1S/C16H20O4/c1-10-5-4-6-12(16(18)19-3)7-8-13-11(2)15(17)20-14(13)9-10/h6,9,13-14H,2,4-5,7-8H2,1,3H3/b10-9+,12-6+/t13-,14+/m0/s1
InChIKeyRNATWACQEVTIRV-QRIDBXFVSA-N
MW276.33 g/mol
LogP2.70
Rot. Bonds1

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

methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (PubChem CID 25116004) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
PubChem CID25116004
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)CC[C@@H]12
InChIInChI=1S/C16H20O4/c1-10-5-4-6-12(16(18)19-3)7-8-13-11(2)15(17)20-14(13)9-10/h6,9,13-14H,2,4-5,7-8H2,1,3H3/b10-9+,12-6+/t13-,14+/m0/s1
InChIKeyRNATWACQEVTIRV-QRIDBXFVSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
CID 163032988
(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
methyl (3aS,6E,10Z,11aR)-10-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163075854
(6E,10E,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 23425357
(15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 123547442
(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
(3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 24944968
(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
CID 87619035
[(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid
CID 68957008
methyl (3aR,4R,6E,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-carboxylate
CID 162858165
(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl) acetate
CID 73189398
(3aS,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 163030324

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The IUPAC name of methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (CID 25116004) is methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate.
What is the SMILES notation for methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The canonical SMILES for methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)CC[C@@H]12.
What is the InChIKey of methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The InChIKey is RNATWACQEVTIRV-QRIDBXFVSA-N. The full InChI is InChI=1S/C16H20O4/c1-10-5-4-6-12(16(18)19-3)7-8-13-11(2)15(17)20-14(13)9-10/h6,9,13-14H,2,4-5,7-8H2,1,3H3/b10-9+,12-6+/t13-,14+/m0/s1.
What are the key properties of methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate is sourced from PubChem (CID 25116004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).