(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol

C27H52O5Si — CID 25145878

IUPAC(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol
SMILESCCC[C@]1(C)C[C@@H](O)[C@H](CC/C(C)=C/[C@@H](C)[C@H](CC2(C)OCCO2)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C27H52O5Si/c1-11-14-26(7)18-22(28)23(31-26)13-12-20(2)17-21(3)24(19-27(8)29-15-16-30-27)32-33(9,10)25(4,5)6/h17,21-24,28H,11-16,18-19H2,1-10H3/b20-17+/t21-,22-,23+,24+,26-/m1/s1
InChIKeyJYHRKLBVGXNMQG-QXKBOYHFSA-N
MW484.79 g/mol
LogP6.60
Rot. Bonds11

About (2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol

(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol (PubChem CID 25145878) has the molecular formula C27H52O5Si and a molecular weight of 484.79 g/mol. Its IUPAC name is (2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol
PubChem CID25145878
Molecular FormulaC27H52O5Si
Molecular Weight484.79 g/mol
Exact Mass484.36
IUPAC Name(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol
SMILESCCC[C@]1(C)C[C@@H](O)[C@H](CC/C(C)=C/[C@@H](C)[C@H](CC2(C)OCCO2)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C27H52O5Si/c1-11-14-26(7)18-22(28)23(31-26)13-12-20(2)17-21(3)24(19-27(8)29-15-16-30-27)32-33(9,10)25(4,5)6/h17,21-24,28H,11-16,18-19H2,1-10H3/b20-17+/t21-,22-,23+,24+,26-/m1/s1
InChIKeyJYHRKLBVGXNMQG-QXKBOYHFSA-N
XLogP6.60
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.79
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol?
The IUPAC name of (2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol (CID 25145878) is (2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol.
What is the SMILES notation for (2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol?
The canonical SMILES for (2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol is CCC[C@]1(C)C[C@@H](O)[C@H](CC/C(C)=C/[C@@H](C)[C@H](CC2(C)OCCO2)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol?
The InChIKey is JYHRKLBVGXNMQG-QXKBOYHFSA-N. The full InChI is InChI=1S/C27H52O5Si/c1-11-14-26(7)18-22(28)23(31-26)13-12-20(2)17-21(3)24(19-27(8)29-15-16-30-27)32-33(9,10)25(4,5)6/h17,21-24,28H,11-16,18-19H2,1-10H3/b20-17+/t21-,22-,23+,24+,26-/m1/s1.
What are the key properties of (2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol?
(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol has a molecular weight of 484.79 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-ol is sourced from PubChem (CID 25145878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).