(1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one

C29H54O7Si — CID 101042351

IUPAC(1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@@H]1[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(CO1)C[C@@H]2C
InChIInChI=1S/C29H54O7Si/c1-16-14-29(15-32-29)25(36-37(12,13)27(7,8)9)18(3)22(30)17(2)21(6)33-26(31)20(5)24-19(4)23(16)34-28(10,11)35-24/h16-25,30H,14-15H2,1-13H3/t16-,17-,18+,19+,20+,21+,22-,23-,24-,25-,29+/m0/s1
InChIKeyAJGQXJYJVCQUIL-BWXUESBXSA-N
MW542.83 g/mol
LogP5.54
Rot. Bonds2

About (1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one

(1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one (PubChem CID 101042351) has the molecular formula C29H54O7Si and a molecular weight of 542.83 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one.

Molecular Properties

Compound Name(1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one
PubChem CID101042351
Molecular FormulaC29H54O7Si
Molecular Weight542.83 g/mol
Exact Mass542.36
IUPAC Name(1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@@H]1[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(CO1)C[C@@H]2C
InChIInChI=1S/C29H54O7Si/c1-16-14-29(15-32-29)25(36-37(12,13)27(7,8)9)18(3)22(30)17(2)21(6)33-26(31)20(5)24-19(4)23(16)34-28(10,11)35-24/h16-25,30H,14-15H2,1-13H3/t16-,17-,18+,19+,20+,21+,22-,23-,24-,25-,29+/m0/s1
InChIKeyAJGQXJYJVCQUIL-BWXUESBXSA-N
XLogP5.54
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.83
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one with MolForge

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Related Compounds

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(1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one
CID 11091946
(3aR,4R,5S,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-ol
CID 10787913
(4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one
CID 134866555
(3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
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(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
CID 10904185
(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
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methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
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methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
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CID 10924589

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one?
The IUPAC name of (1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one (CID 101042351) is (1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one.
What is the SMILES notation for (1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one?
The canonical SMILES for (1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one is C[C@@H]1[C@H]2OC(C)(C)O[C@@H]1[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(CO1)C[C@@H]2C.
What is the InChIKey of (1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one?
The InChIKey is AJGQXJYJVCQUIL-BWXUESBXSA-N. The full InChI is InChI=1S/C29H54O7Si/c1-16-14-29(15-32-29)25(36-37(12,13)27(7,8)9)18(3)22(30)17(2)21(6)33-26(31)20(5)24-19(4)23(16)34-28(10,11)35-24/h16-25,30H,14-15H2,1-13H3/t16-,17-,18+,19+,20+,21+,22-,23-,24-,25-,29+/m0/s1.
What are the key properties of (1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one?
(1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one has a molecular weight of 542.83 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one is sourced from PubChem (CID 101042351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).