(8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol

C30H44O4S2Si — CID 10875413

IUPAC(8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2(C[C@H](O)[C@@H](OCc3ccccc3)[C@@H]1OCc1ccccc1)SCCCS2
InChIInChI=1S/C30H44O4S2Si/c1-29(2,3)37(4,5)34-26-20-30(35-17-12-18-36-30)19-25(31)27(32-21-23-13-8-6-9-14-23)28(26)33-22-24-15-10-7-11-16-24/h6-11,13-16,25-28,31H,12,17-22H2,1-5H3/t25-,26-,27+,28+/m0/s1
InChIKeyYHKUWXGLDBCAAV-YVHASNINSA-N
MW560.90 g/mol
LogP7.27
Rot. Bonds8

About (8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol

(8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol (PubChem CID 10875413) has the molecular formula C30H44O4S2Si and a molecular weight of 560.90 g/mol. Its IUPAC name is (8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol.

Molecular Properties

Compound Name(8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol
PubChem CID10875413
Molecular FormulaC30H44O4S2Si
Molecular Weight560.90 g/mol
Exact Mass560.25
IUPAC Name(8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2(C[C@H](O)[C@@H](OCc3ccccc3)[C@@H]1OCc1ccccc1)SCCCS2
InChIInChI=1S/C30H44O4S2Si/c1-29(2,3)37(4,5)34-26-20-30(35-17-12-18-36-30)19-25(31)27(32-21-23-13-8-6-9-14-23)28(26)33-22-24-15-10-7-11-16-24/h6-11,13-16,25-28,31H,12,17-22H2,1-5H3/t25-,26-,27+,28+/m0/s1
InChIKeyYHKUWXGLDBCAAV-YVHASNINSA-N
XLogP7.27
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

D-ribo-Hexose, 3-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-5-C-methyl-2-O-methyl-4-O-(phenylmethyl)-, cyclic 1,2-ethanediyl dithioacetal
CID 165366570
(3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol
CID 134927398
(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol
CID 135010399
[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 6610885
(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-ol
CID 10528669
(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol
CID 54252156
Ethyl 2,3,4-tri-O-benzyl-b-D-thiogalactopyranoside
CID 2829379
Bn(-4)[Bn(-6)]Man2Ac(a)-SEt
CID 10575374
Phenyl 3-O-benzyl-b-D-thioglucopyranoside
CID 10690030
(2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol
CID 10898251
(2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 10929124
[(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
CID 11006229

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol?
The IUPAC name of (8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol (CID 10875413) is (8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol.
What is the SMILES notation for (8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol?
The canonical SMILES for (8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol is CC(C)(C)[Si](C)(C)O[C@H]1CC2(C[C@H](O)[C@@H](OCc3ccccc3)[C@@H]1OCc1ccccc1)SCCCS2.
What is the InChIKey of (8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol?
The InChIKey is YHKUWXGLDBCAAV-YVHASNINSA-N. The full InChI is InChI=1S/C30H44O4S2Si/c1-29(2,3)37(4,5)34-26-20-30(35-17-12-18-36-30)19-25(31)27(32-21-23-13-8-6-9-14-23)28(26)33-22-24-15-10-7-11-16-24/h6-11,13-16,25-28,31H,12,17-22H2,1-5H3/t25-,26-,27+,28+/m0/s1.
What are the key properties of (8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol?
(8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol has a molecular weight of 560.90 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol is sourced from PubChem (CID 10875413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).