(4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one

C31H54O8Si2 — CID 177388527

IUPAC(4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one
SMILESC=C[C@@H](Oc1ccc(OC)cc1)C(O)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)COC(=O)O1
InChIInChI=1S/C31H54O8Si2/c1-13-25(36-24-19-17-23(34-10)18-20-24)26(32)22(5)27(38-41(14-2,15-3)16-4)28(31(9)21-35-29(33)37-31)39-40(11,12)30(6,7)8/h13,17-20,22,25-28,32H,1,14-16,21H2,2-12H3/t22-,25-,26?,27-,28+,31+/m1/s1
InChIKeyDLEBXYQSBZFWMV-NQUSZTDDSA-N
MW610.94 g/mol
LogP7.33
Rot. Bonds16

About (4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one

(4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one (PubChem CID 177388527) has the molecular formula C31H54O8Si2 and a molecular weight of 610.94 g/mol. Its IUPAC name is (4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one
PubChem CID177388527
Molecular FormulaC31H54O8Si2
Molecular Weight610.94 g/mol
Exact Mass610.34
IUPAC Name(4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one
SMILESC=C[C@@H](Oc1ccc(OC)cc1)C(O)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)COC(=O)O1
InChIInChI=1S/C31H54O8Si2/c1-13-25(36-24-19-17-23(34-10)18-20-24)26(32)22(5)27(38-41(14-2,15-3)16-4)28(31(9)21-35-29(33)37-31)39-40(11,12)30(6,7)8/h13,17-20,22,25-28,32H,1,14-16,21H2,2-12H3/t22-,25-,26?,27-,28+,31+/m1/s1
InChIKeyDLEBXYQSBZFWMV-NQUSZTDDSA-N
XLogP7.33
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.94
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one?
The IUPAC name of (4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one (CID 177388527) is (4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one.
What is the SMILES notation for (4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one?
The canonical SMILES for (4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one is C=C[C@@H](Oc1ccc(OC)cc1)C(O)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)COC(=O)O1.
What is the InChIKey of (4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one?
The InChIKey is DLEBXYQSBZFWMV-NQUSZTDDSA-N. The full InChI is InChI=1S/C31H54O8Si2/c1-13-25(36-24-19-17-23(34-10)18-20-24)26(32)22(5)27(38-41(14-2,15-3)16-4)28(31(9)21-35-29(33)37-31)39-40(11,12)30(6,7)8/h13,17-20,22,25-28,32H,1,14-16,21H2,2-12H3/t22-,25-,26?,27-,28+,31+/m1/s1.
What are the key properties of (4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one?
(4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one has a molecular weight of 610.94 g/mol, XLogP of 7.33, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S,2R,3R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(4-methoxyphenoxy)-3-methyl-2-triethylsilyloxyhept-6-enyl]-4-methyl-1,3-dioxolan-2-one is sourced from PubChem (CID 177388527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).