(3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one

C23H38O5Si — CID 11596990

IUPAC(3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one
SMILESCOc1ccc(COCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]2OC(=O)[C@@H]2C)cc1
InChIInChI=1S/C23H38O5Si/c1-16(21-17(2)22(24)27-21)20(28-29(7,8)23(3,4)5)13-14-26-15-18-9-11-19(25-6)12-10-18/h9-12,16-17,20-21H,13-15H2,1-8H3/t16-,17+,20+,21-/m0/s1
InChIKeyYEMWFGTYZGROGR-NLEAXPPASA-N
MW422.64 g/mol
LogP5.19
Rot. Bonds10

About (3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one

(3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one (PubChem CID 11596990) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is (3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one
PubChem CID11596990
Molecular FormulaC23H38O5Si
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC Name(3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one
SMILESCOc1ccc(COCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]2OC(=O)[C@@H]2C)cc1
InChIInChI=1S/C23H38O5Si/c1-16(21-17(2)22(24)27-21)20(28-29(7,8)23(3,4)5)13-14-26-15-18-9-11-19(25-6)12-10-18/h9-12,16-17,20-21H,13-15H2,1-8H3/t16-,17+,20+,21-/m0/s1
InChIKeyYEMWFGTYZGROGR-NLEAXPPASA-N
XLogP5.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one?
The IUPAC name of (3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one (CID 11596990) is (3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one.
What is the SMILES notation for (3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one?
The canonical SMILES for (3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one is COc1ccc(COCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]2OC(=O)[C@@H]2C)cc1.
What is the InChIKey of (3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one?
The InChIKey is YEMWFGTYZGROGR-NLEAXPPASA-N. The full InChI is InChI=1S/C23H38O5Si/c1-16(21-17(2)22(24)27-21)20(28-29(7,8)23(3,4)5)13-14-26-15-18-9-11-19(25-6)12-10-18/h9-12,16-17,20-21H,13-15H2,1-8H3/t16-,17+,20+,21-/m0/s1.
What are the key properties of (3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one?
(3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one has a molecular weight of 422.64 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentan-2-yl]-3-methyloxetan-2-one is sourced from PubChem (CID 11596990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).