methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate

C21H28O4 — CID 11110711

IUPACmethyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
SMILESCOC(=O)/C1=C\CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2CC/C(C)=C/CC1
InChIInChI=1S/C21H28O4/c1-14-7-5-9-17(21(23)24-4)10-6-8-15(2)13-19-18(12-11-14)16(3)20(22)25-19/h7,10,13,19H,5-6,8-9,11-12H2,1-4H3/b14-7+,15-13+,17-10-/t19-/m0/s1
InChIKeyPZKDCLXDYUUGHO-ATWZQPCESA-N
MW344.45 g/mol
LogP4.57
Rot. Bonds1

About methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate

methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate (PubChem CID 11110711) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate.

Molecular Properties

Compound Namemethyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
PubChem CID11110711
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
SMILESCOC(=O)/C1=C\CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2CC/C(C)=C/CC1
InChIInChI=1S/C21H28O4/c1-14-7-5-9-17(21(23)24-4)10-6-8-15(2)13-19-18(12-11-14)16(3)20(22)25-19/h7,10,13,19H,5-6,8-9,11-12H2,1-4H3/b14-7+,15-13+,17-10-/t19-/m0/s1
InChIKeyPZKDCLXDYUUGHO-ATWZQPCESA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Prostaglandins
CID 6145931
Aristolactone
CID 13821316
Tuberatolide A
CID 50993673
Yezoquinolide
CID 51003543
Muricadienin
CID 101949818
(8R,16R)-(-)-pyrenophorin
CID 11109605
Epoxymurin-A
CID 5281161
16-Oxosarcoglaucol Acetate
CID 11384096
Sarcostolide B
CID 24970449
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
CID 6444323
CID 6444323
Squamostanal A
CID 85308895

Frequently Asked Questions

What is the IUPAC name of methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate?
The IUPAC name of methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate (CID 11110711) is methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate.
What is the SMILES notation for methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate?
The canonical SMILES for methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate is COC(=O)/C1=C\CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2CC/C(C)=C/CC1.
What is the InChIKey of methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate?
The InChIKey is PZKDCLXDYUUGHO-ATWZQPCESA-N. The full InChI is InChI=1S/C21H28O4/c1-14-7-5-9-17(21(23)24-4)10-6-8-15(2)13-19-18(12-11-14)16(3)20(22)25-19/h7,10,13,19H,5-6,8-9,11-12H2,1-4H3/b14-7+,15-13+,17-10-/t19-/m0/s1.
What are the key properties of methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate?
methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate is sourced from PubChem (CID 11110711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).