tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

C28H52O7Si — CID 10506355

IUPACtert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](O)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)CO
InChIInChI=1S/C28H52O7Si/c1-10-36(11-2,12-3)35-27(9)17-24(13-20(4)21(5)18-29)33-28(19-27)16-22(30)14-23(32-28)15-25(31)34-26(6,7)8/h21-24,29-30H,4,10-19H2,1-3,5-9H3/t21-,22-,23+,24-,27-,28+/m0/s1
InChIKeyHOMRVWCSLKXNPB-NBYJONQWSA-N
MW528.80 g/mol
LogP5.49
Rot. Bonds11

About tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 10506355) has the molecular formula C28H52O7Si and a molecular weight of 528.80 g/mol. Its IUPAC name is tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
PubChem CID10506355
Molecular FormulaC28H52O7Si
Molecular Weight528.80 g/mol
Exact Mass528.35
IUPAC Nametert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](O)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)CO
InChIInChI=1S/C28H52O7Si/c1-10-36(11-2,12-3)35-27(9)17-24(13-20(4)21(5)18-29)33-28(19-27)16-22(30)14-23(32-28)15-25(31)34-26(6,7)8/h21-24,29-30H,4,10-19H2,1-3,5-9H3/t21-,22-,23+,24-,27-,28+/m0/s1
InChIKeyHOMRVWCSLKXNPB-NBYJONQWSA-N
XLogP5.49
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.80
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 10506355) is tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is C=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](O)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)CO.
What is the InChIKey of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is HOMRVWCSLKXNPB-NBYJONQWSA-N. The full InChI is InChI=1S/C28H52O7Si/c1-10-36(11-2,12-3)35-27(9)17-24(13-20(4)21(5)18-29)33-28(19-27)16-22(30)14-23(32-28)15-25(31)34-26(6,7)8/h21-24,29-30H,4,10-19H2,1-3,5-9H3/t21-,22-,23+,24-,27-,28+/m0/s1.
What are the key properties of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 528.80 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,4S,6S,8R,10S)-10-hydroxy-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 10506355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).