(2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one

C25H46O4Si — CID 10765487

IUPAC(2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C[C@H]1OC(=O)C=C[C@H]1CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O4Si/c1-11-13-14-18(3)24(27-8)19(4)21(29-30(9,10)25(5,6)7)17-22-20(12-2)15-16-23(26)28-22/h11,13,15-16,18-22,24H,12,14,17H2,1-10H3/b13-11+/t18-,19-,20+,21+,22+,24+/m0/s1
InChIKeyBRXUAROHWBRDKP-OVECNMCOSA-N
MW438.73 g/mol
LogP6.53
Rot. Bonds11

About (2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one

(2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one (PubChem CID 10765487) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is (2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
PubChem CID10765487
Molecular FormulaC25H46O4Si
Molecular Weight438.73 g/mol
Exact Mass438.32
IUPAC Name(2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C[C@H]1OC(=O)C=C[C@H]1CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O4Si/c1-11-13-14-18(3)24(27-8)19(4)21(29-30(9,10)25(5,6)7)17-22-20(12-2)15-16-23(26)28-22/h11,13,15-16,18-22,24H,12,14,17H2,1-10H3/b13-11+/t18-,19-,20+,21+,22+,24+/m0/s1
InChIKeyBRXUAROHWBRDKP-OVECNMCOSA-N
XLogP6.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one (CID 10765487) is (2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one is C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C[C@H]1OC(=O)C=C[C@H]1CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
The InChIKey is BRXUAROHWBRDKP-OVECNMCOSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-11-13-14-18(3)24(27-8)19(4)21(29-30(9,10)25(5,6)7)17-22-20(12-2)15-16-23(26)28-22/h11,13,15-16,18-22,24H,12,14,17H2,1-10H3/b13-11+/t18-,19-,20+,21+,22+,24+/m0/s1.
What are the key properties of (2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
(2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one has a molecular weight of 438.73 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 10765487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).