(2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol

C23H44O6Si — CID 44521803

IUPAC(2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol
SMILESC=C(/C=C(\C)[C@@H](C)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C23H44O6Si/c1-16(18(3)19(14-24)29-30(11,12)21(4,5)6)13-17(2)20-15-27-22(7,25-9)23(8,26-10)28-20/h13,18-20,24H,2,14-15H2,1,3-12H3/b16-13+/t18-,19+,20+,22-,23-/m1/s1
InChIKeyQFHHHRZWMGMGBT-VUAIPAQLSA-N
MW444.69 g/mol
LogP4.65
Rot. Bonds9

About (2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol

(2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol (PubChem CID 44521803) has the molecular formula C23H44O6Si and a molecular weight of 444.69 g/mol. Its IUPAC name is (2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol.

Molecular Properties

Compound Name(2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol
PubChem CID44521803
Molecular FormulaC23H44O6Si
Molecular Weight444.69 g/mol
Exact Mass444.29
IUPAC Name(2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol
SMILESC=C(/C=C(\C)[C@@H](C)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C23H44O6Si/c1-16(18(3)19(14-24)29-30(11,12)21(4,5)6)13-17(2)20-15-27-22(7,25-9)23(8,26-10)28-20/h13,18-20,24H,2,14-15H2,1,3-12H3/b16-13+/t18-,19+,20+,22-,23-/m1/s1
InChIKeyQFHHHRZWMGMGBT-VUAIPAQLSA-N
XLogP4.65
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.69
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol?
The IUPAC name of (2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol (CID 44521803) is (2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol.
What is the SMILES notation for (2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol?
The canonical SMILES for (2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol is C=C(/C=C(\C)[C@@H](C)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1.
What is the InChIKey of (2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol?
The InChIKey is QFHHHRZWMGMGBT-VUAIPAQLSA-N. The full InChI is InChI=1S/C23H44O6Si/c1-16(18(3)19(14-24)29-30(11,12)21(4,5)6)13-17(2)20-15-27-22(7,25-9)23(8,26-10)28-20/h13,18-20,24H,2,14-15H2,1,3-12H3/b16-13+/t18-,19+,20+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol?
(2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol has a molecular weight of 444.69 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4-dimethylhepta-4,6-dien-1-ol is sourced from PubChem (CID 44521803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).