(3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one

C30H60O3Si — CID 57147049

IUPAC(3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one
SMILESCCCCCCCCCCCCCCCCC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC)C(=O)O1
InChIInChI=1S/C30H60O3Si/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-25-28(27(9-2)29(31)32-26)33-34(6,7)30(3,4)5/h26-28H,8-25H2,1-7H3/t26-,27+,28+/m1/s1
InChIKeyDGBOEFPRLUEZJS-PKTNWEFCSA-N
MW496.89 g/mol
LogP9.98
Rot. Bonds19

About (3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one

(3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one (PubChem CID 57147049) has the molecular formula C30H60O3Si and a molecular weight of 496.89 g/mol. Its IUPAC name is (3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one.

Molecular Properties

Compound Name(3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one
PubChem CID57147049
Molecular FormulaC30H60O3Si
Molecular Weight496.89 g/mol
Exact Mass496.43
IUPAC Name(3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one
SMILESCCCCCCCCCCCCCCCCC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC)C(=O)O1
InChIInChI=1S/C30H60O3Si/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-25-28(27(9-2)29(31)32-26)33-34(6,7)30(3,4)5/h26-28H,8-25H2,1-7H3/t26-,27+,28+/m1/s1
InChIKeyDGBOEFPRLUEZJS-PKTNWEFCSA-N
XLogP9.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.89
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one?
The IUPAC name of (3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one (CID 57147049) is (3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one.
What is the SMILES notation for (3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one?
The canonical SMILES for (3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one is CCCCCCCCCCCCCCCCC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC)C(=O)O1.
What is the InChIKey of (3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one?
The InChIKey is DGBOEFPRLUEZJS-PKTNWEFCSA-N. The full InChI is InChI=1S/C30H60O3Si/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-25-28(27(9-2)29(31)32-26)33-34(6,7)30(3,4)5/h26-28H,8-25H2,1-7H3/t26-,27+,28+/m1/s1.
What are the key properties of (3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one?
(3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one has a molecular weight of 496.89 g/mol, XLogP of 9.98, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one is sourced from PubChem (CID 57147049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).