3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol

C43H74O7Si2 — CID 11714728

IUPAC3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol
SMILESCOc1ccc(CO[C@@H]([C@H](C)CC[C@@H](C[C@@H]2C[C@H](CCCO)O[C@H](c3ccccc3)O2)O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C43H74O7Si2/c1-32(40(33(2)30-47-51(10,11)42(3,4)5)46-31-34-22-25-36(45-9)26-23-34)21-24-38(50-52(12,13)43(6,7)8)29-39-28-37(20-17-27-44)48-41(49-39)35-18-15-14-16-19-35/h14-16,18-19,22-23,25-26,32-33,37-41,44H,17,20-21,24,27-31H2,1-13H3/t32-,33-,37+,38+,39+,40+,41+/m1/s1
InChIKeySHZCYSKQGAUKNH-PQNFHGNCSA-N
MW759.23 g/mol
LogP11.08
Rot. Bonds20

About 3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol

3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol (PubChem CID 11714728) has the molecular formula C43H74O7Si2 and a molecular weight of 759.23 g/mol. Its IUPAC name is 3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol
PubChem CID11714728
Molecular FormulaC43H74O7Si2
Molecular Weight759.23 g/mol
Exact Mass758.50
IUPAC Name3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol
SMILESCOc1ccc(CO[C@@H]([C@H](C)CC[C@@H](C[C@@H]2C[C@H](CCCO)O[C@H](c3ccccc3)O2)O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C43H74O7Si2/c1-32(40(33(2)30-47-51(10,11)42(3,4)5)46-31-34-22-25-36(45-9)26-23-34)21-24-38(50-52(12,13)43(6,7)8)29-39-28-37(20-17-27-44)48-41(49-39)35-18-15-14-16-19-35/h14-16,18-19,22-23,25-26,32-33,37-41,44H,17,20-21,24,27-31H2,1-13H3/t32-,33-,37+,38+,39+,40+,41+/m1/s1
InChIKeySHZCYSKQGAUKNH-PQNFHGNCSA-N
XLogP11.08
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.23
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol?
The IUPAC name of 3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol (CID 11714728) is 3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol?
The canonical SMILES for 3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol is COc1ccc(CO[C@@H]([C@H](C)CC[C@@H](C[C@@H]2C[C@H](CCCO)O[C@H](c3ccccc3)O2)O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol?
The InChIKey is SHZCYSKQGAUKNH-PQNFHGNCSA-N. The full InChI is InChI=1S/C43H74O7Si2/c1-32(40(33(2)30-47-51(10,11)42(3,4)5)46-31-34-22-25-36(45-9)26-23-34)21-24-38(50-52(12,13)43(6,7)8)29-39-28-37(20-17-27-44)48-41(49-39)35-18-15-14-16-19-35/h14-16,18-19,22-23,25-26,32-33,37-41,44H,17,20-21,24,27-31H2,1-13H3/t32-,33-,37+,38+,39+,40+,41+/m1/s1.
What are the key properties of 3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol?
3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol has a molecular weight of 759.23 g/mol, XLogP of 11.08, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S,6S)-6-[(2S,5R,6S,7R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyloctyl]-2-phenyl-1,3-dioxan-4-yl]propan-1-ol is sourced from PubChem (CID 11714728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).