(3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid

C34H68O6Si2 — CID 59094726

IUPAC(3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]12OCC[C@@H](C[C@](CCC[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C)C(C)(C)C)O2
InChIInChI=1S/C34H68O6Si2/c1-25(2)29-18-17-26(3)23-34(29)37-21-19-28(38-34)24-33(31(4,5)6,40-41(10,11)12)20-15-16-27(22-30(35)36)39-42(13,14)32(7,8)9/h25-29H,15-24H2,1-14H3,(H,35,36)/t26-,27-,28+,29+,33+,34+/m1/s1
InChIKeyJRFOFAMBIVKYIB-OOBXNKEVSA-N
MW629.08 g/mol
LogP9.64
Rot. Bonds13

About (3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid

(3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid (PubChem CID 59094726) has the molecular formula C34H68O6Si2 and a molecular weight of 629.08 g/mol. Its IUPAC name is (3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid.

Molecular Properties

Compound Name(3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid
PubChem CID59094726
Molecular FormulaC34H68O6Si2
Molecular Weight629.08 g/mol
Exact Mass628.46
IUPAC Name(3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]12OCC[C@@H](C[C@](CCC[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C)C(C)(C)C)O2
InChIInChI=1S/C34H68O6Si2/c1-25(2)29-18-17-26(3)23-34(29)37-21-19-28(38-34)24-33(31(4,5)6,40-41(10,11)12)20-15-16-27(22-30(35)36)39-42(13,14)32(7,8)9/h25-29H,15-24H2,1-14H3,(H,35,36)/t26-,27-,28+,29+,33+,34+/m1/s1
InChIKeyJRFOFAMBIVKYIB-OOBXNKEVSA-N
XLogP9.64
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.08
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid?
The IUPAC name of (3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid (CID 59094726) is (3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid.
What is the SMILES notation for (3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid?
The canonical SMILES for (3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid is CC(C)[C@@H]1CC[C@@H](C)C[C@@]12OCC[C@@H](C[C@](CCC[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C)C(C)(C)C)O2.
What is the InChIKey of (3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid?
The InChIKey is JRFOFAMBIVKYIB-OOBXNKEVSA-N. The full InChI is InChI=1S/C34H68O6Si2/c1-25(2)29-18-17-26(3)23-34(29)37-21-19-28(38-34)24-33(31(4,5)6,40-41(10,11)12)20-15-16-27(22-30(35)36)39-42(13,14)32(7,8)9/h25-29H,15-24H2,1-14H3,(H,35,36)/t26-,27-,28+,29+,33+,34+/m1/s1.
What are the key properties of (3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid?
(3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid has a molecular weight of 629.08 g/mol, XLogP of 9.64, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]-7-trimethylsilyloxynonanoic acid is sourced from PubChem (CID 59094726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).