(1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol

C26H38O4S2Si — CID 11145605

IUPAC(1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol
SMILESCSC1(SC)C[C@@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O[Si](C)(C)C)C1
InChIInChI=1S/C26H38O4S2Si/c1-31-26(32-2)16-22(27)24(28-18-20-12-8-6-9-13-20)25(23(17-26)30-33(3,4)5)29-19-21-14-10-7-11-15-21/h6-15,22-25,27H,16-19H2,1-5H3/t22-,23-,24-,25-/m1/s1
InChIKeyGUKLDIJPKCRTBY-ZGFBMJKBSA-N
MW506.81 g/mol
LogP5.95
Rot. Bonds10

About (1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol

(1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol (PubChem CID 11145605) has the molecular formula C26H38O4S2Si and a molecular weight of 506.81 g/mol. Its IUPAC name is (1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol
PubChem CID11145605
Molecular FormulaC26H38O4S2Si
Molecular Weight506.81 g/mol
Exact Mass506.20
IUPAC Name(1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol
SMILESCSC1(SC)C[C@@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O[Si](C)(C)C)C1
InChIInChI=1S/C26H38O4S2Si/c1-31-26(32-2)16-22(27)24(28-18-20-12-8-6-9-13-20)25(23(17-26)30-33(3,4)5)29-19-21-14-10-7-11-15-21/h6-15,22-25,27H,16-19H2,1-5H3/t22-,23-,24-,25-/m1/s1
InChIKeyGUKLDIJPKCRTBY-ZGFBMJKBSA-N
XLogP5.95
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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,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
Ethyl 2,3,4-tri-O-benzyl-b-D-thiogalactopyranoside
CID 2829379
(8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol
CID 10875413
(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
(Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol
CID 11168727
ethyl 3,4-di-O-benzyl-1-thio-alpha-l-rhamnopyranoside
CID 11406606
(2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol
CID 11491353
(2R,3R,4R)-5-(1,3-dithian-2-ylidene)-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 11548163

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol?
The IUPAC name of (1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol (CID 11145605) is (1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol.
What is the SMILES notation for (1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol?
The canonical SMILES for (1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol is CSC1(SC)C[C@@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O[Si](C)(C)C)C1.
What is the InChIKey of (1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol?
The InChIKey is GUKLDIJPKCRTBY-ZGFBMJKBSA-N. The full InChI is InChI=1S/C26H38O4S2Si/c1-31-26(32-2)16-22(27)24(28-18-20-12-8-6-9-13-20)25(23(17-26)30-33(3,4)5)29-19-21-14-10-7-11-15-21/h6-15,22-25,27H,16-19H2,1-5H3/t22-,23-,24-,25-/m1/s1.
What are the key properties of (1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol?
(1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol has a molecular weight of 506.81 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol is sourced from PubChem (CID 11145605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).