[(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate

C23H38O7Si — CID 11015889

IUPAC[(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate
SMILESC=CCC[C@H](OC(C)=O)[C@@H](C)[C@@H]1O[C@@](CO[Si](C)(C)C(C)(C)C)(OC(C)=O)C=CC1=O
InChIInChI=1S/C23H38O7Si/c1-10-11-12-20(28-17(3)24)16(2)21-19(26)13-14-23(30-21,29-18(4)25)15-27-31(8,9)22(5,6)7/h10,13-14,16,20-21H,1,11-12,15H2,2-9H3/t16-,20+,21+,23+/m1/s1
InChIKeyWSOMFEYQCXRXLF-UXYIHQQYSA-N
MW454.64 g/mol
LogP4.33
Rot. Bonds10

About [(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate

[(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate (PubChem CID 11015889) has the molecular formula C23H38O7Si and a molecular weight of 454.64 g/mol. Its IUPAC name is [(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate
PubChem CID11015889
Molecular FormulaC23H38O7Si
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Name[(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate
SMILESC=CCC[C@H](OC(C)=O)[C@@H](C)[C@@H]1O[C@@](CO[Si](C)(C)C(C)(C)C)(OC(C)=O)C=CC1=O
InChIInChI=1S/C23H38O7Si/c1-10-11-12-20(28-17(3)24)16(2)21-19(26)13-14-23(30-21,29-18(4)25)15-27-31(8,9)22(5,6)7/h10,13-14,16,20-21H,1,11-12,15H2,2-9H3/t16-,20+,21+,23+/m1/s1
InChIKeyWSOMFEYQCXRXLF-UXYIHQQYSA-N
XLogP4.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate (CID 11015889) is [(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate is C=CCC[C@H](OC(C)=O)[C@@H](C)[C@@H]1O[C@@](CO[Si](C)(C)C(C)(C)C)(OC(C)=O)C=CC1=O.
What is the InChIKey of [(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate?
The InChIKey is WSOMFEYQCXRXLF-UXYIHQQYSA-N. The full InChI is InChI=1S/C23H38O7Si/c1-10-11-12-20(28-17(3)24)16(2)21-19(26)13-14-23(30-21,29-18(4)25)15-27-31(8,9)22(5,6)7/h10,13-14,16,20-21H,1,11-12,15H2,2-9H3/t16-,20+,21+,23+/m1/s1.
What are the key properties of [(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate?
[(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate has a molecular weight of 454.64 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(2S,6R)-6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]hept-6-en-3-yl] acetate is sourced from PubChem (CID 11015889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).