[(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate

C22H28O8 — CID 11475647

IUPAC[(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@@]1(C)OC(=CC1=O)C(COCC)[C@H]2O
InChIInChI=1S/C22H28O8/c1-6-11(3)20(25)28-15-9-22(5)16(23)8-14(30-22)13(10-27-7-2)18(24)19-17(15)12(4)21(26)29-19/h6,8,13,15,17-19,24H,4,7,9-10H2,1-3,5H3/b11-6-/t13?,15-,17+,18+,19-,22+/m0/s1
InChIKeyGTGBMQIPGILFLF-UHJFKTSSSA-N
MW420.46 g/mol
LogP1.62
Rot. Bonds5

About [(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate

[(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate (PubChem CID 11475647) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is [(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID11475647
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name[(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@@]1(C)OC(=CC1=O)C(COCC)[C@H]2O
InChIInChI=1S/C22H28O8/c1-6-11(3)20(25)28-15-9-22(5)16(23)8-14(30-22)13(10-27-7-2)18(24)19-17(15)12(4)21(26)29-19/h6,8,13,15,17-19,24H,4,7,9-10H2,1-3,5H3/b11-6-/t13?,15-,17+,18+,19-,22+/m0/s1
InChIKeyGTGBMQIPGILFLF-UHJFKTSSSA-N
XLogP1.62
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3R,4S,8R,9R,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163076373
[(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
[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
[(2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 10618365
[(4R,8S,9R,11S)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (E)-2-methylbut-2-enoate
CID 95790384
[(2Z,4R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 11983269
[(2Z,8R,9R,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylbut-2-enoate
CID 163185002
[(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,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14037314
[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-11-hydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (E)-2-methylbut-2-enoate
CID 102059817
(9-methyl-3-methylidene-2,7-dioxospiro[3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl) 2-methylbut-2-enoate
CID 163010650
[(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-4,8,9-trihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate
CID 14137163

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-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 11475647) is [(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@@]1(C)OC(=CC1=O)C(COCC)[C@H]2O.
What is the InChIKey of [(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is GTGBMQIPGILFLF-UHJFKTSSSA-N. The full InChI is InChI=1S/C22H28O8/c1-6-11(3)20(25)28-15-9-22(5)16(23)8-14(30-22)13(10-27-7-2)18(24)19-17(15)12(4)21(26)29-19/h6,8,13,15,17-19,24H,4,7,9-10H2,1-3,5H3/b11-6-/t13?,15-,17+,18+,19-,22+/m0/s1.
What are the key properties of [(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate?
[(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 420.46 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,8R,9S,11R)-2-(ethoxymethyl)-3-hydroxy-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 11475647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).