2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid

C32H60O8Si2 — CID 11169579

IUPAC2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
SMILESC=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CC(=O)O)O2)O1)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O8Si2/c1-13-42(14-2,15-3)40-31(10)19-28(16-23(4)24(5)21-36-41(11,12)30(7,8)9)39-32(22-31)20-27(37-25(6)33)17-26(38-32)18-29(34)35/h24,26-28H,4,13-22H2,1-3,5-12H3,(H,34,35)/t24-,26+,27-,28-,31-,32+/m0/s1
InChIKeyJYZIAIKHNFEZIT-MPFSDUNJSA-N
MW629.00 g/mol
LogP7.83
Rot. Bonds14

About 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid

2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid (PubChem CID 11169579) has the molecular formula C32H60O8Si2 and a molecular weight of 629.00 g/mol. Its IUPAC name is 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
PubChem CID11169579
Molecular FormulaC32H60O8Si2
Molecular Weight629.00 g/mol
Exact Mass628.38
IUPAC Name2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
SMILESC=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CC(=O)O)O2)O1)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O8Si2/c1-13-42(14-2,15-3)40-31(10)19-28(16-23(4)24(5)21-36-41(11,12)30(7,8)9)39-32(22-31)20-27(37-25(6)33)17-26(38-32)18-29(34)35/h24,26-28H,4,13-22H2,1-3,5-12H3,(H,34,35)/t24-,26+,27-,28-,31-,32+/m0/s1
InChIKeyJYZIAIKHNFEZIT-MPFSDUNJSA-N
XLogP7.83
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.00
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?
The IUPAC name of 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid (CID 11169579) is 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid is C=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CC(=O)O)O2)O1)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?
The InChIKey is JYZIAIKHNFEZIT-MPFSDUNJSA-N. The full InChI is InChI=1S/C32H60O8Si2/c1-13-42(14-2,15-3)40-31(10)19-28(16-23(4)24(5)21-36-41(11,12)30(7,8)9)39-32(22-31)20-27(37-25(6)33)17-26(38-32)18-29(34)35/h24,26-28H,4,13-22H2,1-3,5-12H3,(H,34,35)/t24-,26+,27-,28-,31-,32+/m0/s1.
What are the key properties of 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid?
2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid has a molecular weight of 629.00 g/mol, XLogP of 7.83, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid is sourced from PubChem (CID 11169579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).