(2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C13H22O5S2 — CID 59721074

IUPAC(2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCSSC[C@H]1OC2OC(C)(C)O[C@@H]2C2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H22O5S2/c1-12(2)15-8-7(6-20-19-5)14-11-10(9(8)16-12)17-13(3,4)18-11/h7-11H,6H2,1-5H3/t7-,8+,9?,10-,11?/m1/s1
InChIKeyWSVMGBPRGUSTCW-XJPIPGLHSA-N
MW322.45 g/mol
LogP2.39
Rot. Bonds3

About (2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 59721074) has the molecular formula C13H22O5S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID59721074
Molecular FormulaC13H22O5S2
Molecular Weight322.45 g/mol
Exact Mass322.09
IUPAC Name(2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCSSC[C@H]1OC2OC(C)(C)O[C@@H]2C2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H22O5S2/c1-12(2)15-8-7(6-20-19-5)14-11-10(9(8)16-12)17-13(3,4)18-11/h7-11H,6H2,1-5H3/t7-,8+,9?,10-,11?/m1/s1
InChIKeyWSVMGBPRGUSTCW-XJPIPGLHSA-N
XLogP2.39
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 59721074) is (2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CSSC[C@H]1OC2OC(C)(C)O[C@@H]2C2OC(C)(C)O[C@H]21.
What is the InChIKey of (2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is WSVMGBPRGUSTCW-XJPIPGLHSA-N. The full InChI is InChI=1S/C13H22O5S2/c1-12(2)15-8-7(6-20-19-5)14-11-10(9(8)16-12)17-13(3,4)18-11/h7-11H,6H2,1-5H3/t7-,8+,9?,10-,11?/m1/s1.
What are the key properties of (2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 322.45 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 59721074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).