(3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one

C29H58O3Si — CID 22848564

IUPAC(3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one
SMILESCCCCCCCCCCCCCCCCC[C@H](C[C@H]1OC(=O)[C@@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H58O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(24-27-25(2)28(30)31-27)32-33(6,7)29(3,4)5/h25-27H,8-24H2,1-7H3/t25-,26-,27-/m1/s1
InChIKeyHMKMBXOITWAQTG-ZONZVBGPSA-N
MW482.87 g/mol
LogP9.59
Rot. Bonds20

About (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one

(3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one (PubChem CID 22848564) has the molecular formula C29H58O3Si and a molecular weight of 482.87 g/mol. Its IUPAC name is (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one
PubChem CID22848564
Molecular FormulaC29H58O3Si
Molecular Weight482.87 g/mol
Exact Mass482.42
IUPAC Name(3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one
SMILESCCCCCCCCCCCCCCCCC[C@H](C[C@H]1OC(=O)[C@@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H58O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(24-27-25(2)28(30)31-27)32-33(6,7)29(3,4)5/h25-27H,8-24H2,1-7H3/t25-,26-,27-/m1/s1
InChIKeyHMKMBXOITWAQTG-ZONZVBGPSA-N
XLogP9.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.87
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one?
The IUPAC name of (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one (CID 22848564) is (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one.
What is the SMILES notation for (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one?
The canonical SMILES for (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one is CCCCCCCCCCCCCCCCC[C@H](C[C@H]1OC(=O)[C@@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one?
The InChIKey is HMKMBXOITWAQTG-ZONZVBGPSA-N. The full InChI is InChI=1S/C29H58O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(24-27-25(2)28(30)31-27)32-33(6,7)29(3,4)5/h25-27H,8-24H2,1-7H3/t25-,26-,27-/m1/s1.
What are the key properties of (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one?
(3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one has a molecular weight of 482.87 g/mol, XLogP of 9.59, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonadecyl]-3-methyloxetan-2-one is sourced from PubChem (CID 22848564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).