(1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione

C21H32O6Si — CID 10938441

IUPAC(1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione
SMILESC=C(C)[C@@H]1CC(=O)[C@@]23C(=O)O[C@@H](C=C(C)[C@@]2(O)[C@@H]1O)[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O6Si/c1-11(2)13-10-15(22)20-17(27-28(7,8)19(4,5)6)14(26-18(20)24)9-12(3)21(20,25)16(13)23/h9,13-14,16-17,23,25H,1,10H2,2-8H3/t13-,14-,16+,17+,20+,21+/m0/s1
InChIKeyQYZGLUOAGMWQLT-KAXRAKRGSA-N
MW408.57 g/mol
LogP2.51
Rot. Bonds3

About (1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione

(1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione (PubChem CID 10938441) has the molecular formula C21H32O6Si and a molecular weight of 408.57 g/mol. Its IUPAC name is (1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione.

Molecular Properties

Compound Name(1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione
PubChem CID10938441
Molecular FormulaC21H32O6Si
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name(1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione
SMILESC=C(C)[C@@H]1CC(=O)[C@@]23C(=O)O[C@@H](C=C(C)[C@@]2(O)[C@@H]1O)[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O6Si/c1-11(2)13-10-15(22)20-17(27-28(7,8)19(4,5)6)14(26-18(20)24)9-12(3)21(20,25)16(13)23/h9,13-14,16-17,23,25H,1,10H2,2-8H3/t13-,14-,16+,17+,20+,21+/m0/s1
InChIKeyQYZGLUOAGMWQLT-KAXRAKRGSA-N
XLogP2.51
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(1S,3S,18E)-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dihydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione?
The IUPAC name of (1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione (CID 10938441) is (1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione.
What is the SMILES notation for (1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione?
The canonical SMILES for (1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione is C=C(C)[C@@H]1CC(=O)[C@@]23C(=O)O[C@@H](C=C(C)[C@@]2(O)[C@@H]1O)[C@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione?
The InChIKey is QYZGLUOAGMWQLT-KAXRAKRGSA-N. The full InChI is InChI=1S/C21H32O6Si/c1-11(2)13-10-15(22)20-17(27-28(7,8)19(4,5)6)14(26-18(20)24)9-12(3)21(20,25)16(13)23/h9,13-14,16-17,23,25H,1,10H2,2-8H3/t13-,14-,16+,17+,20+,21+/m0/s1.
What are the key properties of (1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione?
(1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione has a molecular weight of 408.57 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione is sourced from PubChem (CID 10938441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).