[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate

About [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate

[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate (PubChem CID 10886996) has the molecular formula C35H58O10Si2 and a molecular weight of 695.01 g/mol. Its IUPAC name is [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate.

Molecular Properties

Compound Name	[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
PubChem CID	10886996
Molecular Formula	C35H58O10Si2
Molecular Weight	695.01 g/mol
Exact Mass	694.36
IUPAC Name	[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
SMILES	CC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2[C@]4(O)CO[C@@H]4C[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C(=C1C)C3(C)C
InChI	InChI=1S/C35H58O10Si2/c1-12-46(13-2,14-3)44-23-19-35-30(42-31(38)43-35)28-33(11,29(37)27(41-22(8)36)26(21(23)7)32(35,9)10)24(18-25-34(28,39)20-40-25)45-47(15-4,16-5)17-6/h23-25,27-28,30,39H,12-20H2,1-11H3/t23-,24-,25+,27+,28-,30-,33+,34-,35+/m0/s1
InChIKey	VXYJXEQXAFEFPA-NIWDXWTNSA-N
XLogP	6.46
TPSA	126.82 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.01
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate?

The IUPAC name of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate (CID 10886996) is [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate.

What is the SMILES notation for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate?

The canonical SMILES for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate is CC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2[C@]4(O)CO[C@@H]4C[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C(=C1C)C3(C)C.

What is the InChIKey of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate?

The InChIKey is VXYJXEQXAFEFPA-NIWDXWTNSA-N. The full InChI is InChI=1S/C35H58O10Si2/c1-12-46(13-2,14-3)44-23-19-35-30(42-31(38)43-35)28-33(11,29(37)27(41-22(8)36)26(21(23)7)32(35,9)10)24(18-25-34(28,39)20-40-25)45-47(15-4,16-5)17-6/h23-25,27-28,30,39H,12-20H2,1-11H3/t23-,24-,25+,27+,28-,30-,33+,34-,35+/m0/s1.

What are the key properties of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate?

[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate has a molecular weight of 695.01 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate is sourced from PubChem (CID 10886996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).