(3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one

C33H68O4Si2 — CID 25257312

IUPAC(3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one
SMILESCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H68O4Si2/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(8)29(37-39(11,12)32(5,6)7)28(30(34)36-33)27-35-38(9,10)31(2,3)4/h28-29H,13-27H2,1-12H3/t28-,29-,33+/m0/s1
InChIKeyDQAKMYPECDWUDC-XNMCCTNNSA-N
MW585.08 g/mol
LogP10.81
Rot. Bonds19

About (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one

(3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one (PubChem CID 25257312) has the molecular formula C33H68O4Si2 and a molecular weight of 585.08 g/mol. Its IUPAC name is (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one
PubChem CID25257312
Molecular FormulaC33H68O4Si2
Molecular Weight585.08 g/mol
Exact Mass584.47
IUPAC Name(3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one
SMILESCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H68O4Si2/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(8)29(37-39(11,12)32(5,6)7)28(30(34)36-33)27-35-38(9,10)31(2,3)4/h28-29H,13-27H2,1-12H3/t28-,29-,33+/m0/s1
InChIKeyDQAKMYPECDWUDC-XNMCCTNNSA-N
XLogP10.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.08
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one?
The IUPAC name of (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one (CID 25257312) is (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one?
The canonical SMILES for (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one is CCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one?
The InChIKey is DQAKMYPECDWUDC-XNMCCTNNSA-N. The full InChI is InChI=1S/C33H68O4Si2/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(8)29(37-39(11,12)32(5,6)7)28(30(34)36-33)27-35-38(9,10)31(2,3)4/h28-29H,13-27H2,1-12H3/t28-,29-,33+/m0/s1.
What are the key properties of (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one?
(3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one has a molecular weight of 585.08 g/mol, XLogP of 10.81, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one is sourced from PubChem (CID 25257312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).