(10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate

C20H24O7 — CID 75528815

IUPAC(10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate
SMILESC=C1CC(=O)C2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)/C(C)=C\C
InChIInChI=1S/C20H24O7/c1-6-9(2)18(23)26-16-10(3)7-12(21)17-20(5,27-17)8-13-14(15(16)22)11(4)19(24)25-13/h6,13-17,22H,3-4,7-8H2,1-2,5H3/b9-6-
InChIKeyYSXFDQZXVFAMSB-TWGQIWQCSA-N
MW376.41 g/mol
LogP1.40
Rot. Bonds2

About (10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate

(10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate (PubChem CID 75528815) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is (10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate
PubChem CID75528815
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name(10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate
SMILESC=C1CC(=O)C2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)/C(C)=C\C
InChIInChI=1S/C20H24O7/c1-6-9(2)18(23)26-16-10(3)7-12(21)17-20(5,27-17)8-13-14(15(16)22)11(4)19(24)25-13/h6,13-17,22H,3-4,7-8H2,1-2,5H3/b9-6-
InChIKeyYSXFDQZXVFAMSB-TWGQIWQCSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (10-hydroxy-3-methyl-8,12-dimethylidene-6,13-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

Neurolenin B
CID 49799795
[(1S,2S,4R,7E,10S,11R)-8-(hydroxymethyl)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate
CID 156017709
NCGC00169479-03_C23H28O9_(1aS,3R,4R,5S,5aS,8aR,10R,10aS)-3-Hydroxy-3,10-dimethyl-6-methylene-2,7-dioxododecahydrooxireno[7,8]cyclodeca[1,2-b]furan-4,5-diyl bis(2-methylacrylate)
CID 24011663
2-Butenoic acid, 3-methyl-, (1aR,5R,6R,6aS,9aS,10R,10aR)-dodecahydro-6-hydroxy-1a,5-dimethyl-9-methylene-8-oxooxireno(4,5)cyclodeca(1,2-b)furan-10-yl ester
CID 14021258
Oxireno(4,5)cyclodeca(1,2-b)furan-8(1aH)-one, 6-(acetyloxy)decahydro-10-hydroxy-1a,5-dimethyl-9-methylene-, (1aR,5R,6R,6aS,9aR,10R,10aR)-
CID 14021261
[(3aR,4R,5Z,10R,11R,11aS)-6-formyl-11-hydroxy-3-methylidene-2-oxospiro[4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-10,2'-oxirane]-4-yl] 2-methylprop-2-enoate
CID 44409577
Eupalinin A
CID 44452656
methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 44409570
Leucanthin B
CID 44584274
[(3aS,4S,5S,6E,10R,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3-methylidene-2-oxospiro[4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-10,2'-oxirane]-4-yl] 2-methylprop-2-enoate
CID 44409564
(1S,2S,4R,7E,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 10754094
Calealactone B
CID 11464346

Frequently Asked Questions

What is the IUPAC name of (10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate?
The IUPAC name of (10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate (CID 75528815) is (10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate.
What is the SMILES notation for (10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate?
The canonical SMILES for (10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate is C=C1CC(=O)C2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)/C(C)=C\C.
What is the InChIKey of (10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate?
The InChIKey is YSXFDQZXVFAMSB-TWGQIWQCSA-N. The full InChI is InChI=1S/C20H24O7/c1-6-9(2)18(23)26-16-10(3)7-12(21)17-20(5,27-17)8-13-14(15(16)22)11(4)19(24)25-13/h6,13-17,22H,3-4,7-8H2,1-2,5H3/b9-6-.
What are the key properties of (10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate?
(10-hydroxy-3-methyl-8,12-dimethylidene-6,13-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 (10-hydroxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 75528815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).