(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal

C33H70O4S2Si3 — CID 71504306

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal
SMILESCC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC1(CCC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)SCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H70O4S2Si3/c1-17-27(26-35-40(11,12)30(2,3)4)29(37-42(15,16)32(8,9)10)25-33(38-23-24-39-33)21-18-19-28(20-22-34)36-41(13,14)31(5,6)7/h22,27-29H,17-21,23-26H2,1-16H3/t27-,28+,29-/m1/s1
InChIKeyFLLRFEDTLYVZJT-SSBOKUKZSA-N
MW679.31 g/mol
LogP11.14
Rot. Bonds17

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal (PubChem CID 71504306) has the molecular formula C33H70O4S2Si3 and a molecular weight of 679.31 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal
PubChem CID71504306
Molecular FormulaC33H70O4S2Si3
Molecular Weight679.31 g/mol
Exact Mass678.40
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal
SMILESCC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC1(CCC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)SCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H70O4S2Si3/c1-17-27(26-35-40(11,12)30(2,3)4)29(37-42(15,16)32(8,9)10)25-33(38-23-24-39-33)21-18-19-28(20-22-34)36-41(13,14)31(5,6)7/h22,27-29H,17-21,23-26H2,1-16H3/t27-,28+,29-/m1/s1
InChIKeyFLLRFEDTLYVZJT-SSBOKUKZSA-N
XLogP11.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.31
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal with MolForge

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Related Compounds

(2S)-2-[(4R,5S,6S)-2,2-ditert-butyl-6-[(1S)-1-(1,3-dithiolan-2-yl)ethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pentan-3-one
CID 11059364
methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
CID 23253282
methyl (2R,3S,4S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
CID 23253283
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2R,4S,6S)-2,4,6,7-tetrakis[[tert-butyl(dimethyl)silyl]oxy]heptyl]-1,3-dithian-2-yl]pentanal
CID 53253964
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate
CID 71503866
(2R,3S,4R)-3-methoxy-4-methyl-5-(2-propan-2-yl-1,3-dithian-2-yl)-2-(2-trimethylsilylethoxymethyl)pentanal
CID 177564863

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal (CID 71504306) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal is CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC1(CCC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)SCCS1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal?
The InChIKey is FLLRFEDTLYVZJT-SSBOKUKZSA-N. The full InChI is InChI=1S/C33H70O4S2Si3/c1-17-27(26-35-40(11,12)30(2,3)4)29(37-42(15,16)32(8,9)10)25-33(38-23-24-39-33)21-18-19-28(20-22-34)36-41(13,14)31(5,6)7/h22,27-29H,17-21,23-26H2,1-16H3/t27-,28+,29-/m1/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal has a molecular weight of 679.31 g/mol, XLogP of 11.14, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanal is sourced from PubChem (CID 71504306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).