(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol

C30H42O5Si — CID 11511823

IUPAC(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol
SMILESCOCO[C@@H]1C[C@H](COC)C=C[C@H]1[C@@H](/C=C\CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H42O5Si/c1-30(2,3)36(25-13-8-6-9-14-25,26-15-10-7-11-16-26)35-28(17-12-20-31)27-19-18-24(22-32-4)21-29(27)34-23-33-5/h6-19,24,27-29,31H,20-23H2,1-5H3/b17-12-/t24-,27+,28-,29-/m1/s1
InChIKeyXILRSZAZBISPPA-SCOIHMEMSA-N
MW510.75 g/mol
LogP4.31
Rot. Bonds12

About (Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol

(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol (PubChem CID 11511823) has the molecular formula C30H42O5Si and a molecular weight of 510.75 g/mol. Its IUPAC name is (Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol
PubChem CID11511823
Molecular FormulaC30H42O5Si
Molecular Weight510.75 g/mol
Exact Mass510.28
IUPAC Name(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol
SMILESCOCO[C@@H]1C[C@H](COC)C=C[C@H]1[C@@H](/C=C\CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H42O5Si/c1-30(2,3)36(25-13-8-6-9-14-25,26-15-10-7-11-16-26)35-28(17-12-20-31)27-19-18-24(22-32-4)21-29(27)34-23-33-5/h6-19,24,27-29,31H,20-23H2,1-5H3/b17-12-/t24-,27+,28-,29-/m1/s1
InChIKeyXILRSZAZBISPPA-SCOIHMEMSA-N
XLogP4.31
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.75
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[2-[(2R,3R)-2-methyl-4,6,8-trioxadispiro[4.1.57.25]tetradec-11-en-3-yl]ethoxy]-diphenylsilane
CID 11179397
tert-butyl-[(4S)-5-[(2R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-4-methylpentoxy]-diphenylsilane
CID 11476513
tert-butyl-[[(2R,3R,4S,6R)-4-methoxy-3-(methoxymethoxy)-5,5-dimethyl-6-prop-2-enyloxan-2-yl]methoxy]-diphenylsilane
CID 11203055
(5R,6R)-8-[tert-butyl(diphenyl)silyl]oxy-1-(3,6-dihydro-2H-pyran-6-yl)-5-methyl-6-triethylsilyloxyoctan-3-ol
CID 11250493
(2R,3R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(1,10-dioxaspiro[4.5]dec-6-en-2-yl)-2-methylpentan-3-ol
CID 11329413
(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-(methoxymethoxy)-5,5-dimethylhept-6-en-2-ol
CID 11386213
(2R)-2-[(2S,5S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-5-(methoxymethoxy)-5-methyloxan-2-yl]propane-1,2-diol
CID 11444508
tert-butyl-[(3R,4R)-5-(1,10-dioxaspiro[4.5]dec-6-en-2-yl)-4-methyl-3-triethylsilyloxypentoxy]-diphenylsilane
CID 11467596
(NZ)-N-[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-enylidene]hydroxylamine
CID 11649363
(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-enal
CID 12158801
(E,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloct-2-en-1-ol
CID 16202334
(3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol
CID 16202354

Frequently Asked Questions

What is the IUPAC name of (Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol?
The IUPAC name of (Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol (CID 11511823) is (Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol.
What is the SMILES notation for (Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol?
The canonical SMILES for (Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol is COCO[C@@H]1C[C@H](COC)C=C[C@H]1[C@@H](/C=C\CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol?
The InChIKey is XILRSZAZBISPPA-SCOIHMEMSA-N. The full InChI is InChI=1S/C30H42O5Si/c1-30(2,3)36(25-13-8-6-9-14-25,26-15-10-7-11-16-26)35-28(17-12-20-31)27-19-18-24(22-32-4)21-29(27)34-23-33-5/h6-19,24,27-29,31H,20-23H2,1-5H3/b17-12-/t24-,27+,28-,29-/m1/s1.
What are the key properties of (Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol?
(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol has a molecular weight of 510.75 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(1R,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol is sourced from PubChem (CID 11511823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).