methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate

C23H28O8 — CID 162988251

IUPACmethyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate
SMILESC=C(C)[C@H]1CC[C@@]2(O)C(=O)O[C@H](C/C(C)=C/c3cc(C(=O)OC)c(o3)C1)[C@H]2OC(C)=O
InChIInChI=1S/C23H28O8/c1-12(2)15-6-7-23(27)20(29-14(4)24)19(31-22(23)26)9-13(3)8-16-11-17(21(25)28-5)18(10-15)30-16/h8,11,15,19-20,27H,1,6-7,9-10H2,2-5H3/b13-8+/t15-,19+,20+,23-/m0/s1
InChIKeyQLIZJLIWTZJOJS-GJHKSGSZSA-N
MW432.47 g/mol
LogP2.98
Rot. Bonds3

About methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate

methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate (PubChem CID 162988251) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate
PubChem CID162988251
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Namemethyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate
SMILESC=C(C)[C@H]1CC[C@@]2(O)C(=O)O[C@H](C/C(C)=C/c3cc(C(=O)OC)c(o3)C1)[C@H]2OC(C)=O
InChIInChI=1S/C23H28O8/c1-12(2)15-6-7-23(27)20(29-14(4)24)19(31-22(23)26)9-13(3)8-16-11-17(21(25)28-5)18(10-15)30-16/h8,11,15,19-20,27H,1,6-7,9-10H2,2-5H3/b13-8+/t15-,19+,20+,23-/m0/s1
InChIKeyQLIZJLIWTZJOJS-GJHKSGSZSA-N
XLogP2.98
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate with MolForge

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Related Compounds

methyl 3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraene-14-carboxylate
CID 72979741
tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
CID 24939567
tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
CID 10571207
[(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate
CID 135845083
(2E,5S,9S,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-7-one
CID 135722621
(2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
CID 135798314
methyl (2R,3R,7S,8R,9R)-8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
CID 15720530
methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
CID 74052259
(1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate
CID 540645
[(1R,12R)-7-formyl-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
CID 146159748
(2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid
CID 10785747
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate?
The IUPAC name of methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate (CID 162988251) is methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate.
What is the SMILES notation for methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate?
The canonical SMILES for methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate is C=C(C)[C@H]1CC[C@@]2(O)C(=O)O[C@H](C/C(C)=C/c3cc(C(=O)OC)c(o3)C1)[C@H]2OC(C)=O.
What is the InChIKey of methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate?
The InChIKey is QLIZJLIWTZJOJS-GJHKSGSZSA-N. The full InChI is InChI=1S/C23H28O8/c1-12(2)15-6-7-23(27)20(29-14(4)24)19(31-22(23)26)9-13(3)8-16-11-17(21(25)28-5)18(10-15)30-16/h8,11,15,19-20,27H,1,6-7,9-10H2,2-5H3/b13-8+/t15-,19+,20+,23-/m0/s1.
What are the key properties of methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate?
methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate is sourced from PubChem (CID 162988251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).