(1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one

C22H38O5Si — CID 101491574

IUPAC(1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H]2C(=O)O[C@]3([C@H](O)C/C(C)=C\[C@@H]1OC)[C@H]2CC3(C)C
InChIInChI=1S/C22H38O5Si/c1-8-28(9-2,10-3)27-19-16(25-7)11-14(4)12-17(23)22-15(13-21(22,5)6)18(19)20(24)26-22/h11,15-19,23H,8-10,12-13H2,1-7H3/b14-11-/t15-,16-,17+,18+,19+,22-/m0/s1
InChIKeyQJMQOPLSJLQLRN-RSGRDFLRSA-N
MW410.63 g/mol
LogP4.06
Rot. Bonds6

About (1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one

(1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one (PubChem CID 101491574) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is (1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one.

Molecular Properties

Compound Name(1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one
PubChem CID101491574
Molecular FormulaC22H38O5Si
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Name(1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H]2C(=O)O[C@]3([C@H](O)C/C(C)=C\[C@@H]1OC)[C@H]2CC3(C)C
InChIInChI=1S/C22H38O5Si/c1-8-28(9-2,10-3)27-19-16(25-7)11-14(4)12-17(23)22-15(13-21(22,5)6)18(19)20(24)26-22/h11,15-19,23H,8-10,12-13H2,1-7H3/b14-11-/t15-,16-,17+,18+,19+,22-/m0/s1
InChIKeyQJMQOPLSJLQLRN-RSGRDFLRSA-N
XLogP4.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one?
The IUPAC name of (1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one (CID 101491574) is (1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one.
What is the SMILES notation for (1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one?
The canonical SMILES for (1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one is CC[Si](CC)(CC)O[C@H]1[C@@H]2C(=O)O[C@]3([C@H](O)C/C(C)=C\[C@@H]1OC)[C@H]2CC3(C)C.
What is the InChIKey of (1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one?
The InChIKey is QJMQOPLSJLQLRN-RSGRDFLRSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-8-28(9-2,10-3)27-19-16(25-7)11-14(4)12-17(23)22-15(13-21(22,5)6)18(19)20(24)26-22/h11,15-19,23H,8-10,12-13H2,1-7H3/b14-11-/t15-,16-,17+,18+,19+,22-/m0/s1.
What are the key properties of (1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one?
(1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one has a molecular weight of 410.63 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4Z,6S,7S,8R,9S)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one is sourced from PubChem (CID 101491574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).