(E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol

C25H45IO4Si — CID 11519743

IUPAC(E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol
SMILESC=C(C)[C@@H]1CC(C)=C[C@@H](OCOC)[C@H]1[C@@H](C)C(O)/C=C(/I)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H45IO4Si/c1-17(2)21-13-18(3)14-23(29-16-28-8)24(21)19(4)22(27)15-20(26)11-12-30-31(9,10)25(5,6)7/h14-15,19,21-24,27H,1,11-13,16H2,2-10H3/b20-15+/t19-,21-,22?,23+,24-/m0/s1
InChIKeyXXVDWTAMLVARKV-FICZZSHESA-N
MW564.62 g/mol
LogP6.86
Rot. Bonds11

About (E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol

(E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol (PubChem CID 11519743) has the molecular formula C25H45IO4Si and a molecular weight of 564.62 g/mol. Its IUPAC name is (E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol.

Molecular Properties

Compound Name(E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol
PubChem CID11519743
Molecular FormulaC25H45IO4Si
Molecular Weight564.62 g/mol
Exact Mass564.21
IUPAC Name(E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol
SMILESC=C(C)[C@@H]1CC(C)=C[C@@H](OCOC)[C@H]1[C@@H](C)C(O)/C=C(/I)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H45IO4Si/c1-17(2)21-13-18(3)14-23(29-16-28-8)24(21)19(4)22(27)15-20(26)11-12-30-31(9,10)25(5,6)7/h14-15,19,21-24,27H,1,11-13,16H2,2-10H3/b20-15+/t19-,21-,22?,23+,24-/m0/s1
InChIKeyXXVDWTAMLVARKV-FICZZSHESA-N
XLogP6.86
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol?
The IUPAC name of (E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol (CID 11519743) is (E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol.
What is the SMILES notation for (E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol?
The canonical SMILES for (E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol is C=C(C)[C@@H]1CC(C)=C[C@@H](OCOC)[C@H]1[C@@H](C)C(O)/C=C(/I)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol?
The InChIKey is XXVDWTAMLVARKV-FICZZSHESA-N. The full InChI is InChI=1S/C25H45IO4Si/c1-17(2)21-13-18(3)14-23(29-16-28-8)24(21)19(4)22(27)15-20(26)11-12-30-31(9,10)25(5,6)7/h14-15,19,21-24,27H,1,11-13,16H2,2-10H3/b20-15+/t19-,21-,22?,23+,24-/m0/s1.
What are the key properties of (E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol?
(E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol has a molecular weight of 564.62 g/mol, XLogP of 6.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-en-3-ol is sourced from PubChem (CID 11519743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).