[(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

C20H28O7 — CID 163052641

IUPAC[(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
SMILESC=C1C(=O)O[C@H]2C[C@H](CO)[C@H](O)C[C@@H]3O[C@@]3(C)C[C@H](OC(=O)/C(C)=C\C)[C@H]12
InChIInChI=1S/C20H28O7/c1-5-10(2)18(23)26-15-8-20(4)16(27-20)7-13(22)12(9-21)6-14-17(15)11(3)19(24)25-14/h5,12-17,21-22H,3,6-9H2,1-2,4H3/b10-5-/t12-,13-,14+,15+,16+,17-,20+/m1/s1
InChIKeyFWOAAAUYUVVHOD-RDXSUWKCSA-N
MW380.44 g/mol
LogP1.27
Rot. Bonds3

About [(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

[(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 (PubChem CID 163052641) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163052641
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[(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
SMILESC=C1C(=O)O[C@H]2C[C@H](CO)[C@H](O)C[C@@H]3O[C@@]3(C)C[C@H](OC(=O)/C(C)=C\C)[C@H]12
InChIInChI=1S/C20H28O7/c1-5-10(2)18(23)26-15-8-20(4)16(27-20)7-13(22)12(9-21)6-14-17(15)11(3)19(24)25-14/h5,12-17,21-22H,3,6-9H2,1-2,4H3/b10-5-/t12-,13-,14+,15+,16+,17-,20+/m1/s1
InChIKeyFWOAAAUYUVVHOD-RDXSUWKCSA-N
XLogP1.27
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.27
H-Bond Donors ≤ 52
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,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 with MolForge

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Related Compounds

[(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
[(1S,2S,4R,8S,9R,11S,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (Z)-2-methylbut-2-enoate
CID 162862040
[(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
(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,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (Z)-2-methylbut-2-enoate
CID 14191789
[2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylbut-2-enoate
CID 162847249
[(1R,2R,4S,6R,8S,11S)-9-(acetyloxymethyl)-8-hydroxy-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162968636
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-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 162930146
[(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
[(2R,4R,8S,9R,11S)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162971539
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@H]2C[C@H](CO)[C@H](O)C[C@@H]3O[C@@]3(C)C[C@H](OC(=O)/C(C)=C\C)[C@H]12.
What is the InChIKey of [(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?
The InChIKey is FWOAAAUYUVVHOD-RDXSUWKCSA-N. The full InChI is InChI=1S/C20H28O7/c1-5-10(2)18(23)26-15-8-20(4)16(27-20)7-13(22)12(9-21)6-14-17(15)11(3)19(24)25-14/h5,12-17,21-22H,3,6-9H2,1-2,4H3/b10-5-/t12-,13-,14+,15+,16+,17-,20+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 380.44 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163052641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).