[(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate

C20H24O7 — CID 51693676

IUPAC[(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@H]3CC(=O)C(=C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12
InChIInChI=1S/C20H24O7/c1-6-9(2)18(23)26-17-10(3)12(21)7-14-20(5,27-14)8-13-15(16(17)22)11(4)19(24)25-13/h6,13-17,22H,3-4,7-8H2,1-2,5H3/b9-6-/t13-,14+,15+,16-,17-,20-/m1/s1
InChIKeyNHWGDYFJTDTLPV-OFXYGERHSA-N
MW376.41 g/mol
LogP1.40
Rot. Bonds2

About [(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate

[(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate (PubChem CID 51693676) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID51693676
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name[(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@H]3CC(=O)C(=C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12
InChIInChI=1S/C20H24O7/c1-6-9(2)18(23)26-17-10(3)12(21)7-14-20(5,27-14)8-13-15(16(17)22)11(4)19(24)25-13/h6,13-17,22H,3-4,7-8H2,1-2,5H3/b9-6-/t13-,14+,15+,16-,17-,20-/m1/s1
InChIKeyNHWGDYFJTDTLPV-OFXYGERHSA-N
XLogP1.40
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,3R,5R,9R,10S,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate
CID 38357263
[(1S,3S,5R,8E,10R,11S)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (Z)-2-methylbut-2-enoate
CID 162997824
[(1S,3S,5R,8Z,10R,11S)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (E)-2-methylbut-2-enoate
CID 163193333
[(1R,2S,4S,6S,8R,9R,11S)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 163052641
[(1S,4R,6R,9S,11R)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 177427143
[(1R,2R,4R,8R,11Z,13R)-4,6,6,11-tetramethyl-16-methylidene-10,15-dioxo-5,7,14-trioxatricyclo[11.3.0.04,8]hexadec-11-en-2-yl] (E)-2-methylbut-2-enoate
CID 92970923
(8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylbut-2-enoate
CID 3478765
[(1R,2R,4S,6R,8R,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080161
[(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080154
[(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 162872278
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
CID 162963921

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate (CID 51693676) is [(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@H]3CC(=O)C(=C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12.
What is the InChIKey of [(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is NHWGDYFJTDTLPV-OFXYGERHSA-N. The full InChI is InChI=1S/C20H24O7/c1-6-9(2)18(23)26-17-10(3)12(21)7-14-20(5,27-14)8-13-15(16(17)22)11(4)19(24)25-13/h6,13-17,22H,3-4,7-8H2,1-2,5H3/b9-6-/t13-,14+,15+,16-,17-,20-/m1/s1.
What are the key properties of [(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate?
[(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 51693676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).