(E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol

C50H96Br2O8Si2 — CID 10942109

IUPAC(E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol
SMILESCO[C@@H]([C@H](O)[C@H](CO)C[C@H](C)C=C(Br)Br)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/[C@@H](C)[C@H]1C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C2)OC(C)(C)O1
InChIInChI=1S/C50H96Br2O8Si2/c1-30(2)61(31(3)4,32(5)6)59-42-22-21-40(27-45(42)55-19)26-38(15)44-28-43(57-50(17,18)58-44)37(14)25-39(16)48(60-62(33(7)8,34(9)10)35(11)12)49(56-20)47(54)41(29-53)23-36(13)24-46(51)52/h24-25,30-38,40-45,47-49,53-54H,21-23,26-29H2,1-20H3/b39-25+/t36-,37+,38+,40-,41-,42+,43+,44-,45+,47+,48+,49-/m0/s1
InChIKeyVIEZUTKEXLTVBL-CPMWJYRDSA-N
MW1041.29 g/mol
LogP14.08
Rot. Bonds25

About (E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol

(E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol (PubChem CID 10942109) has the molecular formula C50H96Br2O8Si2 and a molecular weight of 1041.29 g/mol. Its IUPAC name is (E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol
PubChem CID10942109
Molecular FormulaC50H96Br2O8Si2
Molecular Weight1041.29 g/mol
Exact Mass1038.50
IUPAC Name(E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol
SMILESCO[C@@H]([C@H](O)[C@H](CO)C[C@H](C)C=C(Br)Br)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/[C@@H](C)[C@H]1C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C2)OC(C)(C)O1
InChIInChI=1S/C50H96Br2O8Si2/c1-30(2)61(31(3)4,32(5)6)59-42-22-21-40(27-45(42)55-19)26-38(15)44-28-43(57-50(17,18)58-44)37(14)25-39(16)48(60-62(33(7)8,34(9)10)35(11)12)49(56-20)47(54)41(29-53)23-36(13)24-46(51)52/h24-25,30-38,40-45,47-49,53-54H,21-23,26-29H2,1-20H3/b39-25+/t36-,37+,38+,40-,41-,42+,43+,44-,45+,47+,48+,49-/m0/s1
InChIKeyVIEZUTKEXLTVBL-CPMWJYRDSA-N
XLogP14.08
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.29
LogP ≤ 514.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol?
The IUPAC name of (E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol (CID 10942109) is (E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol?
The canonical SMILES for (E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol is CO[C@@H]([C@H](O)[C@H](CO)C[C@H](C)C=C(Br)Br)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/[C@@H](C)[C@H]1C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C2)OC(C)(C)O1.
What is the InChIKey of (E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol?
The InChIKey is VIEZUTKEXLTVBL-CPMWJYRDSA-N. The full InChI is InChI=1S/C50H96Br2O8Si2/c1-30(2)61(31(3)4,32(5)6)59-42-22-21-40(27-45(42)55-19)26-38(15)44-28-43(57-50(17,18)58-44)37(14)25-39(16)48(60-62(33(7)8,34(9)10)35(11)12)49(56-20)47(54)41(29-53)23-36(13)24-46(51)52/h24-25,30-38,40-45,47-49,53-54H,21-23,26-29H2,1-20H3/b39-25+/t36-,37+,38+,40-,41-,42+,43+,44-,45+,47+,48+,49-/m0/s1.
What are the key properties of (E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol?
(E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol has a molecular weight of 1041.29 g/mol, XLogP of 14.08, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4S,5R,8R)-2-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-4-methoxy-8-[(4R,6S)-6-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyl-5-tri(propan-2-yl)silyloxynon-6-ene-1,3-diol is sourced from PubChem (CID 10942109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).