(3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine

C23H31NO5 — CID 7070351

IUPAC(3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine
SMILESCCCCO[C@@H]1C[C@@H](c2ccc(OCc3ccc(OC)cc3)c(OC)c2)N(C)O1
InChIInChI=1S/C23H31NO5/c1-5-6-13-27-23-15-20(24(2)29-23)18-9-12-21(22(14-18)26-4)28-16-17-7-10-19(25-3)11-8-17/h7-12,14,20,23H,5-6,13,15-16H2,1-4H3/t20-,23-/m0/s1
InChIKeyKHROVKCHSKLFGG-REWPJTCUSA-N
MW401.50 g/mol
LogP4.73
Rot. Bonds10

About (3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine

(3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine (PubChem CID 7070351) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is (3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine.

Molecular Properties

Compound Name(3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine
PubChem CID7070351
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name(3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine
SMILESCCCCO[C@@H]1C[C@@H](c2ccc(OCc3ccc(OC)cc3)c(OC)c2)N(C)O1
InChIInChI=1S/C23H31NO5/c1-5-6-13-27-23-15-20(24(2)29-23)18-9-12-21(22(14-18)26-4)28-16-17-7-10-19(25-3)11-8-17/h7-12,14,20,23H,5-6,13,15-16H2,1-4H3/t20-,23-/m0/s1
InChIKeyKHROVKCHSKLFGG-REWPJTCUSA-N
XLogP4.73
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine?
The IUPAC name of (3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine (CID 7070351) is (3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine.
What is the SMILES notation for (3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine?
The canonical SMILES for (3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine is CCCCO[C@@H]1C[C@@H](c2ccc(OCc3ccc(OC)cc3)c(OC)c2)N(C)O1.
What is the InChIKey of (3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine?
The InChIKey is KHROVKCHSKLFGG-REWPJTCUSA-N. The full InChI is InChI=1S/C23H31NO5/c1-5-6-13-27-23-15-20(24(2)29-23)18-9-12-21(22(14-18)26-4)28-16-17-7-10-19(25-3)11-8-17/h7-12,14,20,23H,5-6,13,15-16H2,1-4H3/t20-,23-/m0/s1.
What are the key properties of (3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine?
(3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine has a molecular weight of 401.50 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine is sourced from PubChem (CID 7070351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).