propan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate

C16H28O7S — CID 54296591

IUPACpropan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate
SMILESCC(C)OS(=O)CCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C16H28O7S/c1-9(2)23-24(17)8-7-10-11-12(20-15(3,4)19-11)13-14(18-10)22-16(5,6)21-13/h9-14H,7-8H2,1-6H3
InChIKeySBEXOKPEYOUNQJ-UHFFFAOYSA-N
MW364.46 g/mol
LogP1.86
Rot. Bonds5

About propan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate

propan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate (PubChem CID 54296591) has the molecular formula C16H28O7S and a molecular weight of 364.46 g/mol. Its IUPAC name is propan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate.

Molecular Properties

Compound Namepropan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate
PubChem CID54296591
Molecular FormulaC16H28O7S
Molecular Weight364.46 g/mol
Exact Mass364.16
IUPAC Namepropan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate
SMILESCC(C)OS(=O)CCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C16H28O7S/c1-9(2)23-24(17)8-7-10-11-12(20-15(3,4)19-11)13-14(18-10)22-16(5,6)21-13/h9-14H,7-8H2,1-6H3
InChIKeySBEXOKPEYOUNQJ-UHFFFAOYSA-N
XLogP1.86
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate?
The IUPAC name of propan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate (CID 54296591) is propan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate.
What is the SMILES notation for propan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate?
The canonical SMILES for propan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate is CC(C)OS(=O)CCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12.
What is the InChIKey of propan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate?
The InChIKey is SBEXOKPEYOUNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O7S/c1-9(2)23-24(17)8-7-10-11-12(20-15(3,4)19-11)13-14(18-10)22-16(5,6)21-13/h9-14H,7-8H2,1-6H3.
What are the key properties of propan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate?
propan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate has a molecular weight of 364.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate is sourced from PubChem (CID 54296591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).