(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one

C23H44O4Si — CID 11495287

IUPAC(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C[C@H]1OC(=O)[C@H]1CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si/c1-11-13-14-16(3)21(25-8)17(4)19(27-28(9,10)23(5,6)7)15-20-18(12-2)22(24)26-20/h11,13,16-21H,12,14-15H2,1-10H3/b13-11+/t16-,17-,18-,19+,20+,21+/m0/s1
InChIKeyDZPNYVJBAOMUFY-DAYTYXCJSA-N
MW412.69 g/mol
LogP5.97
Rot. Bonds11

About (3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one

(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one (PubChem CID 11495287) has the molecular formula C23H44O4Si and a molecular weight of 412.69 g/mol. Its IUPAC name is (3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
PubChem CID11495287
Molecular FormulaC23H44O4Si
Molecular Weight412.69 g/mol
Exact Mass412.30
IUPAC Name(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C[C@H]1OC(=O)[C@H]1CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si/c1-11-13-14-16(3)21(25-8)17(4)19(27-28(9,10)23(5,6)7)15-20-18(12-2)22(24)26-20/h11,13,16-21H,12,14-15H2,1-10H3/b13-11+/t16-,17-,18-,19+,20+,21+/m0/s1
InChIKeyDZPNYVJBAOMUFY-DAYTYXCJSA-N
XLogP5.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.69
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one?
The IUPAC name of (3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one (CID 11495287) is (3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one.
What is the SMILES notation for (3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one?
The canonical SMILES for (3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one is C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C[C@H]1OC(=O)[C@H]1CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one?
The InChIKey is DZPNYVJBAOMUFY-DAYTYXCJSA-N. The full InChI is InChI=1S/C23H44O4Si/c1-11-13-14-16(3)21(25-8)17(4)19(27-28(9,10)23(5,6)7)15-20-18(12-2)22(24)26-20/h11,13,16-21H,12,14-15H2,1-10H3/b13-11+/t16-,17-,18-,19+,20+,21+/m0/s1.
What are the key properties of (3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one?
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one has a molecular weight of 412.69 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one is sourced from PubChem (CID 11495287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).