(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid

C38H82O8Si4 — CID 170516710

IUPAC(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid
SMILESCC[C@H](C)[C@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H82O8Si4/c1-23-27(2)29(24-28(25-31(39)40)44-48(17,18)36(6,7)8)42-34-33(46-50(21,22)38(12,13)14)32(45-49(19,20)37(9,10)11)30(43-34)26-41-47(15,16)35(3,4)5/h27-30,32-34H,23-26H2,1-22H3,(H,39,40)/t27-,28-,29-,30-,32?,33?,34+/m0/s1
InChIKeyDWOQSMPARLVXSG-YPRWAXSASA-N
MW779.41 g/mol
LogP11.20
Rot. Bonds17

About (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid

(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid (PubChem CID 170516710) has the molecular formula C38H82O8Si4 and a molecular weight of 779.41 g/mol. Its IUPAC name is (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid.

Molecular Properties

Compound Name(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid
PubChem CID170516710
Molecular FormulaC38H82O8Si4
Molecular Weight779.41 g/mol
Exact Mass778.51
IUPAC Name(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid
SMILESCC[C@H](C)[C@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H82O8Si4/c1-23-27(2)29(24-28(25-31(39)40)44-48(17,18)36(6,7)8)42-34-33(46-50(21,22)38(12,13)14)32(45-49(19,20)37(9,10)11)30(43-34)26-41-47(15,16)35(3,4)5/h27-30,32-34H,23-26H2,1-22H3,(H,39,40)/t27-,28-,29-,30-,32?,33?,34+/m0/s1
InChIKeyDWOQSMPARLVXSG-YPRWAXSASA-N
XLogP11.20
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.41
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid?
The IUPAC name of (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid (CID 170516710) is (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid.
What is the SMILES notation for (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid?
The canonical SMILES for (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid is CC[C@H](C)[C@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid?
The InChIKey is DWOQSMPARLVXSG-YPRWAXSASA-N. The full InChI is InChI=1S/C38H82O8Si4/c1-23-27(2)29(24-28(25-31(39)40)44-48(17,18)36(6,7)8)42-34-33(46-50(21,22)38(12,13)14)32(45-49(19,20)37(9,10)11)30(43-34)26-41-47(15,16)35(3,4)5/h27-30,32-34H,23-26H2,1-22H3,(H,39,40)/t27-,28-,29-,30-,32?,33?,34+/m0/s1.
What are the key properties of (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid?
(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid has a molecular weight of 779.41 g/mol, XLogP of 11.20, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid is sourced from PubChem (CID 170516710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).