(3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol

C27H52O5Si2 — CID 11038543

IUPAC(3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol
SMILESCOc1ccc(CO[C@@H](CCO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C27H52O5Si2/c1-21(31-33(9,10)26(2,3)4)25(32-34(11,12)27(5,6)7)19-24(17-18-28)30-20-22-13-15-23(29-8)16-14-22/h13-16,21,24-25,28H,17-20H2,1-12H3/t21-,24+,25-/m1/s1
InChIKeyQHWNBNMPLQFXHE-IEZKXTBUSA-N
MW512.88 g/mol
LogP7.15
Rot. Bonds13

About (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol

(3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol (PubChem CID 11038543) has the molecular formula C27H52O5Si2 and a molecular weight of 512.88 g/mol. Its IUPAC name is (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol.

Molecular Properties

Compound Name(3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol
PubChem CID11038543
Molecular FormulaC27H52O5Si2
Molecular Weight512.88 g/mol
Exact Mass512.34
IUPAC Name(3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol
SMILESCOc1ccc(CO[C@@H](CCO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C27H52O5Si2/c1-21(31-33(9,10)26(2,3)4)25(32-34(11,12)27(5,6)7)19-24(17-18-28)30-20-22-13-15-23(29-8)16-14-22/h13-16,21,24-25,28H,17-20H2,1-12H3/t21-,24+,25-/m1/s1
InChIKeyQHWNBNMPLQFXHE-IEZKXTBUSA-N
XLogP7.15
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol?
The IUPAC name of (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol (CID 11038543) is (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol.
What is the SMILES notation for (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol?
The canonical SMILES for (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol is COc1ccc(CO[C@@H](CCO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol?
The InChIKey is QHWNBNMPLQFXHE-IEZKXTBUSA-N. The full InChI is InChI=1S/C27H52O5Si2/c1-21(31-33(9,10)26(2,3)4)25(32-34(11,12)27(5,6)7)19-24(17-18-28)30-20-22-13-15-23(29-8)16-14-22/h13-16,21,24-25,28H,17-20H2,1-12H3/t21-,24+,25-/m1/s1.
What are the key properties of (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol?
(3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol has a molecular weight of 512.88 g/mol, XLogP of 7.15, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol is sourced from PubChem (CID 11038543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).