(11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate

C26H30O6 — CID 123905726

IUPAC(11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate
SMILESC=C1C(=O)C23CCC1CC2C12CCCC(C)(OC1=O)C(C)C2CC3OC(=O)c1ccco1
InChIInChI=1S/C26H30O6/c1-14-16-7-10-26(21(14)27)19(12-16)25-9-5-8-24(3,32-23(25)29)15(2)17(25)13-20(26)31-22(28)18-6-4-11-30-18/h4,6,11,15-17,19-20H,1,5,7-10,12-13H2,2-3H3
InChIKeyULPPBBKZFYZKQM-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.49
Rot. Bonds2

About (11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate

(11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate (PubChem CID 123905726) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is (11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate.

Molecular Properties

Compound Name(11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate
PubChem CID123905726
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name(11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate
SMILESC=C1C(=O)C23CCC1CC2C12CCCC(C)(OC1=O)C(C)C2CC3OC(=O)c1ccco1
InChIInChI=1S/C26H30O6/c1-14-16-7-10-26(21(14)27)19(12-16)25-9-5-8-24(3,32-23(25)29)15(2)17(25)13-20(26)31-22(28)18-6-4-11-30-18/h4,6,11,15-17,19-20H,1,5,7-10,12-13H2,2-3H3
InChIKeyULPPBBKZFYZKQM-UHFFFAOYSA-N
XLogP4.49
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate with MolForge

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Related Compounds

[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate
CID 121444813
[(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate
CID 72544261
[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] prop-2-enoate
CID 121444925
[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate
CID 121444827
methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate
CID 121448188
[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate
CID 121444812
cyclopentyl furan-2-carboxylate
CID 565207
[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate
CID 849243
(2,2-dimethylcyclohexyl)-(furan-2-yl)methanone
CID 107176485
2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid
CID 90974759
[(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
CID 102240563
[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
CID 10529708

Frequently Asked Questions

What is the IUPAC name of (11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate?
The IUPAC name of (11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate (CID 123905726) is (11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate.
What is the SMILES notation for (11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate?
The canonical SMILES for (11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate is C=C1C(=O)C23CCC1CC2C12CCCC(C)(OC1=O)C(C)C2CC3OC(=O)c1ccco1.
What is the InChIKey of (11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate?
The InChIKey is ULPPBBKZFYZKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-14-16-7-10-26(21(14)27)19(12-16)25-9-5-8-24(3,32-23(25)29)15(2)17(25)13-20(26)31-22(28)18-6-4-11-30-18/h4,6,11,15-17,19-20H,1,5,7-10,12-13H2,2-3H3.
What are the key properties of (11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate?
(11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate is sourced from PubChem (CID 123905726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).