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

C30H52O8Si — CID 11444480

IUPACtert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-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](OC(C)=O)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)C=O
InChIInChI=1S/C30H52O8Si/c1-11-39(12-2,13-3)38-29(10)17-26(14-21(4)22(5)19-31)36-30(20-29)18-25(34-23(6)32)15-24(35-30)16-27(33)37-28(7,8)9/h19,22,24-26H,4,11-18,20H2,1-3,5-10H3/t22-,24+,25-,26-,29-,30+/m0/s1
InChIKeyISRBHZQCFPLPFW-QKXPXILFSA-N
MW568.82 g/mol
LogP6.27
Rot. Bonds12

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

tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 11444480) has the molecular formula C30H52O8Si and a molecular weight of 568.82 g/mol. Its IUPAC name is tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
PubChem CID11444480
Molecular FormulaC30H52O8Si
Molecular Weight568.82 g/mol
Exact Mass568.34
IUPAC Nametert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-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](OC(C)=O)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)C=O
InChIInChI=1S/C30H52O8Si/c1-11-39(12-2,13-3)38-29(10)17-26(14-21(4)22(5)19-31)36-30(20-29)18-25(34-23(6)32)15-24(35-30)16-27(33)37-28(7,8)9/h19,22,24-26H,4,11-18,20H2,1-3,5-10H3/t22-,24+,25-,26-,29-,30+/m0/s1
InChIKeyISRBHZQCFPLPFW-QKXPXILFSA-N
XLogP6.27
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.82
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal
CID 134941847
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
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10582155
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10604196
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10652690
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10675624
2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
CID 10698583
tert-butyl 2-[(2S,4S,6S,8R,10S)-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10817905
tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10817924
2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate
CID 10909263
(2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-7,9-dihydroxy-6,8-dimethyl-4-methylidenedecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 10951693
2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
CID 10952304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 11444480) is tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-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-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-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](OC(C)=O)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)C=O.
What is the InChIKey of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is ISRBHZQCFPLPFW-QKXPXILFSA-N. The full InChI is InChI=1S/C30H52O8Si/c1-11-39(12-2,13-3)38-29(10)17-26(14-21(4)22(5)19-31)36-30(20-29)18-25(34-23(6)32)15-24(35-30)16-27(33)37-28(7,8)9/h19,22,24-26H,4,11-18,20H2,1-3,5-10H3/t22-,24+,25-,26-,29-,30+/m0/s1.
What are the key properties of tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 568.82 g/mol, XLogP of 6.27, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-oxobutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 11444480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).