(10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

C38H60O8Si — CID 59922284

IUPAC(10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILESCCC1OC2(CCC1C)CC1CC(C/C=C(\C)CC(C)/C=C/C=C3\COC4C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(C(=O)O1)C34O)O2
InChIInChI=1S/C38H60O8Si/c1-10-32-26(4)16-17-37(45-32)21-30-20-29(44-37)15-14-25(3)18-24(2)12-11-13-28-23-42-34-33(46-47(8,9)36(5,6)7)27(22-39)19-31(35(40)43-30)38(28,34)41/h11-14,19,24,26,29-34,39,41H,10,15-18,20-23H2,1-9H3/b12-11+,25-14+,28-13+
InChIKeyWZQNSRQXJDFYGY-SRWUSDRGSA-N
MW672.98 g/mol
LogP6.93
Rot. Bonds4

About (10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

(10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (PubChem CID 59922284) has the molecular formula C38H60O8Si and a molecular weight of 672.98 g/mol. Its IUPAC name is (10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.

Molecular Properties

Compound Name(10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
PubChem CID59922284
Molecular FormulaC38H60O8Si
Molecular Weight672.98 g/mol
Exact Mass672.41
IUPAC Name(10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILESCCC1OC2(CCC1C)CC1CC(C/C=C(\C)CC(C)/C=C/C=C3\COC4C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(C(=O)O1)C34O)O2
InChIInChI=1S/C38H60O8Si/c1-10-32-26(4)16-17-37(45-32)21-30-20-29(44-37)15-14-25(3)18-24(2)12-11-13-28-23-42-34-33(46-47(8,9)36(5,6)7)27(22-39)19-31(35(40)43-30)38(28,34)41/h11-14,19,24,26,29-34,39,41H,10,15-18,20-23H2,1-9H3/b12-11+,25-14+,28-13+
InChIKeyWZQNSRQXJDFYGY-SRWUSDRGSA-N
XLogP6.93
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.98
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
The IUPAC name of (10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (CID 59922284) is (10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.
What is the SMILES notation for (10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
The canonical SMILES for (10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is CCC1OC2(CCC1C)CC1CC(C/C=C(\C)CC(C)/C=C/C=C3\COC4C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(C(=O)O1)C34O)O2.
What is the InChIKey of (10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
The InChIKey is WZQNSRQXJDFYGY-SRWUSDRGSA-N. The full InChI is InChI=1S/C38H60O8Si/c1-10-32-26(4)16-17-37(45-32)21-30-20-29(44-37)15-14-25(3)18-24(2)12-11-13-28-23-42-34-33(46-47(8,9)36(5,6)7)27(22-39)19-31(35(40)43-30)38(28,34)41/h11-14,19,24,26,29-34,39,41H,10,15-18,20-23H2,1-9H3/b12-11+,25-14+,28-13+.
What are the key properties of (10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
(10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one has a molecular weight of 672.98 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,14E,16E)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is sourced from PubChem (CID 59922284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).