(1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one

C26H40O6Si — CID 10648274

IUPAC(1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one
SMILESCOC1=CCC=C2[C@H]1[C@@H]1OC(=O)O[C@]13C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C[C@@H]2O)C3(C)C
InChIInChI=1S/C26H40O6Si/c1-15-17-13-18(27)16-11-10-12-19(29-7)21(16)22-26(25(17,5)6,31-23(28)30-22)14-20(15)32-33(8,9)24(2,3)4/h11-12,18,20-22,27H,10,13-14H2,1-9H3/t18-,20-,21+,22-,26+/m0/s1
InChIKeySPQLOBXVIBJGSS-YAZAZGCCSA-N
MW476.69 g/mol
LogP5.64
Rot. Bonds3

About (1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one

(1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one (PubChem CID 10648274) has the molecular formula C26H40O6Si and a molecular weight of 476.69 g/mol. Its IUPAC name is (1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one.

Molecular Properties

Compound Name(1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one
PubChem CID10648274
Molecular FormulaC26H40O6Si
Molecular Weight476.69 g/mol
Exact Mass476.26
IUPAC Name(1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one
SMILESCOC1=CCC=C2[C@H]1[C@@H]1OC(=O)O[C@]13C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C[C@@H]2O)C3(C)C
InChIInChI=1S/C26H40O6Si/c1-15-17-13-18(27)16-11-10-12-19(29-7)21(16)22-26(25(17,5)6,31-23(28)30-22)14-20(15)32-33(8,9)24(2,3)4/h11-12,18,20-22,27H,10,13-14H2,1-9H3/t18-,20-,21+,22-,26+/m0/s1
InChIKeySPQLOBXVIBJGSS-YAZAZGCCSA-N
XLogP5.64
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one?
The IUPAC name of (1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one (CID 10648274) is (1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one.
What is the SMILES notation for (1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one?
The canonical SMILES for (1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one is COC1=CCC=C2[C@H]1[C@@H]1OC(=O)O[C@]13C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C[C@@H]2O)C3(C)C.
What is the InChIKey of (1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one?
The InChIKey is SPQLOBXVIBJGSS-YAZAZGCCSA-N. The full InChI is InChI=1S/C26H40O6Si/c1-15-17-13-18(27)16-11-10-12-19(29-7)21(16)22-26(25(17,5)6,31-23(28)30-22)14-20(15)32-33(8,9)24(2,3)4/h11-12,18,20-22,27H,10,13-14H2,1-9H3/t18-,20-,21+,22-,26+/m0/s1.
What are the key properties of (1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one?
(1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one has a molecular weight of 476.69 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,12S,16S)-16-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-7-methoxy-15,18,18-trimethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,10,14-trien-3-one is sourced from PubChem (CID 10648274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).