2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol

C29H40O5SSi — CID 11353047

IUPAC2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol
SMILESCO[C@@]12O[C@@H]3C[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@H]1CS[C@@H]2CCO
InChIInChI=1S/C29H40O5SSi/c1-28(2,3)36(23-11-7-5-8-12-23,24-13-9-6-10-14-24)32-19-22-18-26-25(33-22)17-21-20-35-27(15-16-30)29(21,31-4)34-26/h5-14,21-22,25-27,30H,15-20H2,1-4H3/t21-,22-,25+,26+,27+,29+/m0/s1
InChIKeyVCXRRJOAQKCSDD-YLUKURSSSA-N
MW528.79 g/mol
LogP3.97
Rot. Bonds8

About 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol

2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol (PubChem CID 11353047) has the molecular formula C29H40O5SSi and a molecular weight of 528.79 g/mol. Its IUPAC name is 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol.

Molecular Properties

Compound Name2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol
PubChem CID11353047
Molecular FormulaC29H40O5SSi
Molecular Weight528.79 g/mol
Exact Mass528.24
IUPAC Name2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol
SMILESCO[C@@]12O[C@@H]3C[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@H]1CS[C@@H]2CCO
InChIInChI=1S/C29H40O5SSi/c1-28(2,3)36(23-11-7-5-8-12-23,24-13-9-6-10-14-24)32-19-22-18-26-25(33-22)17-21-20-35-27(15-16-30)29(21,31-4)34-26/h5-14,21-22,25-27,30H,15-20H2,1-4H3/t21-,22-,25+,26+,27+,29+/m0/s1
InChIKeyVCXRRJOAQKCSDD-YLUKURSSSA-N
XLogP3.97
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.79
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol with MolForge

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Related Compounds

(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 20739026
(2R,3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-3-ol
CID 10874560
(2S,4S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]-1,3-dithian-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-4-triethylsilyloxyhexan-2-ol
CID 10975003
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol
CID 11071805
CID 11331313
CID 11331313
CID 11490834
CID 11490834
CID 11541528
CID 11541528
CID 101419412
CID 101419412
(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dithian-2-yl]butan-2-ol
CID 134878532
(2S,3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1,3-dithian-2-yl)-2-methoxyoxolan-3-ol
CID 134937485
CID 135067919
CID 135067919
(3aR,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 5479074

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol?
The IUPAC name of 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol (CID 11353047) is 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol.
What is the SMILES notation for 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol?
The canonical SMILES for 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol is CO[C@@]12O[C@@H]3C[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@H]1CS[C@@H]2CCO.
What is the InChIKey of 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol?
The InChIKey is VCXRRJOAQKCSDD-YLUKURSSSA-N. The full InChI is InChI=1S/C29H40O5SSi/c1-28(2,3)36(23-11-7-5-8-12-23,24-13-9-6-10-14-24)32-19-22-18-26-25(33-22)17-21-20-35-27(15-16-30)29(21,31-4)34-26/h5-14,21-22,25-27,30H,15-20H2,1-4H3/t21-,22-,25+,26+,27+,29+/m0/s1.
What are the key properties of 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol?
2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol has a molecular weight of 528.79 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol is sourced from PubChem (CID 11353047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).