(E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol

C33H54O2S2Si — CID 59053274

IUPAC(E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol
SMILESC=CC/C=C(\C)C[C@H](CC1(C[C@H](O)CC/C(C)=C/Cc2ccccc2)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H54O2S2Si/c1-9-10-15-28(3)24-31(35-38(7,8)32(4,5)6)26-33(36-22-14-23-37-33)25-30(34)21-19-27(2)18-20-29-16-12-11-13-17-29/h9,11-13,15-18,30-31,34H,1,10,14,19-26H2,2-8H3/b27-18+,28-15+/t30-,31-/m1/s1
InChIKeyVMMNCNWPAVKVNX-COPKWONSSA-N
MW575.01 g/mol
LogP9.97
Rot. Bonds15

About (E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol

(E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol (PubChem CID 59053274) has the molecular formula C33H54O2S2Si and a molecular weight of 575.01 g/mol. Its IUPAC name is (E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol.

Molecular Properties

Compound Name(E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol
PubChem CID59053274
Molecular FormulaC33H54O2S2Si
Molecular Weight575.01 g/mol
Exact Mass574.33
IUPAC Name(E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol
SMILESC=CC/C=C(\C)C[C@H](CC1(C[C@H](O)CC/C(C)=C/Cc2ccccc2)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H54O2S2Si/c1-9-10-15-28(3)24-31(35-38(7,8)32(4,5)6)26-33(36-22-14-23-37-33)25-30(34)21-19-27(2)18-20-29-16-12-11-13-17-29/h9,11-13,15-18,30-31,34H,1,10,14,19-26H2,2-8H3/b27-18+,28-15+/t30-,31-/m1/s1
InChIKeyVMMNCNWPAVKVNX-COPKWONSSA-N
XLogP9.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.01
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-Dithian-2-yl)-3-phenylpropan-1-ol
CID 14547903
(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol
CID 135010399
(1S)-1-phenyl-2-[2-[(2S)-2-phenyl-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
CID 11015561
(2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol
CID 11491353
(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol
CID 11677043
1-Phenyl-2-(2-trimethylsilyl-1,3-dithian-2-yl)ethanol
CID 14508433
1-(2-Phenyl-1,3-dithian-2-yl)butan-1-ol
CID 14569687
(E)-1-(2-benzyl-1,3-dithian-2-yl)-5-(2-trimethylsilyl-1,3-dithian-2-yl)pent-3-en-2-ol
CID 134949001
(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol
CID 135011295
tert-butyl-[(1R)-2-(1,3-dithian-2-yl)-1-phenylethoxy]-dimethylsilane
CID 135019439
1-(5-Ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol
CID 135038264
(2S)-1-[(Z)-2-phenyl-2-tri(propan-2-yl)silyloxyethenyl]sulfanylpropan-2-ol
CID 135067896

Frequently Asked Questions

What is the IUPAC name of (E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol?
The IUPAC name of (E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol (CID 59053274) is (E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol.
What is the SMILES notation for (E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol?
The canonical SMILES for (E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol is C=CC/C=C(\C)C[C@H](CC1(C[C@H](O)CC/C(C)=C/Cc2ccccc2)SCCCS1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol?
The InChIKey is VMMNCNWPAVKVNX-COPKWONSSA-N. The full InChI is InChI=1S/C33H54O2S2Si/c1-9-10-15-28(3)24-31(35-38(7,8)32(4,5)6)26-33(36-22-14-23-37-33)25-30(34)21-19-27(2)18-20-29-16-12-11-13-17-29/h9,11-13,15-18,30-31,34H,1,10,14,19-26H2,2-8H3/b27-18+,28-15+/t30-,31-/m1/s1.
What are the key properties of (E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol?
(E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol has a molecular weight of 575.01 g/mol, XLogP of 9.97, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-1-[2-[(2R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylocta-4,7-dienyl]-1,3-dithian-2-yl]-5-methyl-7-phenylhept-5-en-2-ol is sourced from PubChem (CID 59053274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).