(1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one

C33H58O6Si2 — CID 166448492

IUPAC(1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one
SMILESC=C1[C@@H](O)CC[C@@]2(C)C[C@@H](O[Si](CC)(CC)CC)C3=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(OC(=O)O[C@H]4[C@H]12)C3(C)C
InChIInChI=1S/C33H58O6Si2/c1-14-41(15-2,16-3)39-25-19-32(11)18-17-23(34)21(4)27(32)28-33(37-29(35)36-28)20-24(22(5)26(25)31(33,9)10)38-40(12,13)30(6,7)8/h23-25,27-28,34H,4,14-20H2,1-3,5-13H3/t23-,24-,25+,27-,28-,32-,33+/m0/s1
InChIKeyPPFQPOVJJQDRFJ-ZDKHHNFBSA-N
MW606.99 g/mol
LogP8.52
Rot. Bonds7

About (1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one

(1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one (PubChem CID 166448492) has the molecular formula C33H58O6Si2 and a molecular weight of 606.99 g/mol. Its IUPAC name is (1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one.

Molecular Properties

Compound Name(1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one
PubChem CID166448492
Molecular FormulaC33H58O6Si2
Molecular Weight606.99 g/mol
Exact Mass606.38
IUPAC Name(1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one
SMILESC=C1[C@@H](O)CC[C@@]2(C)C[C@@H](O[Si](CC)(CC)CC)C3=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(OC(=O)O[C@H]4[C@H]12)C3(C)C
InChIInChI=1S/C33H58O6Si2/c1-14-41(15-2,16-3)39-25-19-32(11)18-17-23(34)21(4)27(32)28-33(37-29(35)36-28)20-24(22(5)26(25)31(33,9)10)38-40(12,13)30(6,7)8/h23-25,27-28,34H,4,14-20H2,1-3,5-13H3/t23-,24-,25+,27-,28-,32-,33+/m0/s1
InChIKeyPPFQPOVJJQDRFJ-ZDKHHNFBSA-N
XLogP8.52
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.99
LogP ≤ 58.52
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,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one?
The IUPAC name of (1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one (CID 166448492) is (1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one.
What is the SMILES notation for (1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one?
The canonical SMILES for (1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one is C=C1[C@@H](O)CC[C@@]2(C)C[C@@H](O[Si](CC)(CC)CC)C3=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(OC(=O)O[C@H]4[C@H]12)C3(C)C.
What is the InChIKey of (1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one?
The InChIKey is PPFQPOVJJQDRFJ-ZDKHHNFBSA-N. The full InChI is InChI=1S/C33H58O6Si2/c1-14-41(15-2,16-3)39-25-19-32(11)18-17-23(34)21(4)27(32)28-33(37-29(35)36-28)20-24(22(5)26(25)31(33,9)10)38-40(12,13)30(6,7)8/h23-25,27-28,34H,4,14-20H2,1-3,5-13H3/t23-,24-,25+,27-,28-,32-,33+/m0/s1.
What are the key properties of (1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one?
(1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one has a molecular weight of 606.99 g/mol, XLogP of 8.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one is sourced from PubChem (CID 166448492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).