(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol

C23H38O4S2Si — CID 10344674

IUPAC(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](O)C[C@@]1(Sc2ccccc2)CC2(CCS1)OCCO2
InChIInChI=1S/C23H38O4S2Si/c1-21(2,3)30(4,5)27-13-11-19(24)17-23(29-20-9-7-6-8-10-20)18-22(12-16-28-23)25-14-15-26-22/h6-10,19,24H,11-18H2,1-5H3/t19-,23+/m0/s1
InChIKeyPACITFITCFSQDG-WMZHIEFXSA-N
MW470.77 g/mol
LogP5.91
Rot. Bonds8

About (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol

(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol (PubChem CID 10344674) has the molecular formula C23H38O4S2Si and a molecular weight of 470.77 g/mol. Its IUPAC name is (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol
PubChem CID10344674
Molecular FormulaC23H38O4S2Si
Molecular Weight470.77 g/mol
Exact Mass470.20
IUPAC Name(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](O)C[C@@]1(Sc2ccccc2)CC2(CCS1)OCCO2
InChIInChI=1S/C23H38O4S2Si/c1-21(2,3)30(4,5)27-13-11-19(24)17-23(29-20-9-7-6-8-10-20)18-22(12-16-28-23)25-14-15-26-22/h6-10,19,24H,11-18H2,1-5H3/t19-,23+/m0/s1
InChIKeyPACITFITCFSQDG-WMZHIEFXSA-N
XLogP5.91
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol?
The IUPAC name of (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol (CID 10344674) is (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol.
What is the SMILES notation for (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol?
The canonical SMILES for (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol is CC(C)(C)[Si](C)(C)OCC[C@H](O)C[C@@]1(Sc2ccccc2)CC2(CCS1)OCCO2.
What is the InChIKey of (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol?
The InChIKey is PACITFITCFSQDG-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H38O4S2Si/c1-21(2,3)30(4,5)27-13-11-19(24)17-23(29-20-9-7-6-8-10-20)18-22(12-16-28-23)25-14-15-26-22/h6-10,19,24H,11-18H2,1-5H3/t19-,23+/m0/s1.
What are the key properties of (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol?
(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol has a molecular weight of 470.77 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(7R)-7-phenylsulfanyl-1,4-dioxa-8-thiaspiro[4.5]decan-7-yl]butan-2-ol is sourced from PubChem (CID 10344674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).