(4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol

C19H36O5Si — CID 10714355

IUPAC(4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol
SMILESCO[C@H]1C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)C[C@@H](O)[C@@]12CO
InChIInChI=1S/C19H36O5Si/c1-17(2,3)25(7,8)24-13-9-15(22-6)19(12-20)14(21)11-18(4,5)23-16(19)10-13/h9,14-16,20-21H,10-12H2,1-8H3/t14-,15+,16-,19+/m1/s1
InChIKeyZIKWECKCAJXMDG-OLMMMNRUSA-N
MW372.58 g/mol
LogP3.22
Rot. Bonds4

About (4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol

(4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol (PubChem CID 10714355) has the molecular formula C19H36O5Si and a molecular weight of 372.58 g/mol. Its IUPAC name is (4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol.

Molecular Properties

Compound Name(4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol
PubChem CID10714355
Molecular FormulaC19H36O5Si
Molecular Weight372.58 g/mol
Exact Mass372.23
IUPAC Name(4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol
SMILESCO[C@H]1C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)C[C@@H](O)[C@@]12CO
InChIInChI=1S/C19H36O5Si/c1-17(2,3)25(7,8)24-13-9-15(22-6)19(12-20)14(21)11-18(4,5)23-16(19)10-13/h9,14-16,20-21H,10-12H2,1-8H3/t14-,15+,16-,19+/m1/s1
InChIKeyZIKWECKCAJXMDG-OLMMMNRUSA-N
XLogP3.22
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 53.22
H-Bond Donors ≤ 52
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 (4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol?
The IUPAC name of (4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol (CID 10714355) is (4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol.
What is the SMILES notation for (4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol?
The canonical SMILES for (4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol is CO[C@H]1C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)C[C@@H](O)[C@@]12CO.
What is the InChIKey of (4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol?
The InChIKey is ZIKWECKCAJXMDG-OLMMMNRUSA-N. The full InChI is InChI=1S/C19H36O5Si/c1-17(2,3)25(7,8)24-13-9-15(22-6)19(12-20)14(21)11-18(4,5)23-16(19)10-13/h9,14-16,20-21H,10-12H2,1-8H3/t14-,15+,16-,19+/m1/s1.
What are the key properties of (4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol?
(4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol has a molecular weight of 372.58 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4a-(hydroxymethyl)-5-methoxy-2,2-dimethyl-4,5,8,8a-tetrahydro-3H-chromen-4-ol is sourced from PubChem (CID 10714355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).