(1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

C18H24O5S — CID 14332316

IUPAC(1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESCC1(C)OC[C@H]2O[C@@H](Sc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1
InChIInChI=1S/C18H24O5S/c1-17(2)19-10-12-13(21-17)14-15(23-18(3,4)22-14)16(20-12)24-11-8-6-5-7-9-11/h5-9,12-16H,10H2,1-4H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyOCJVIUSJTHFQCU-CWVYHPPDSA-N
MW352.45 g/mol
LogP3.18
Rot. Bonds2

About (1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

(1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (PubChem CID 14332316) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is (1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name(1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
PubChem CID14332316
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name(1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESCC1(C)OC[C@H]2O[C@@H](Sc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1
InChIInChI=1S/C18H24O5S/c1-17(2)19-10-12-13(21-17)14-15(23-18(3,4)22-14)16(20-12)24-11-8-6-5-7-9-11/h5-9,12-16H,10H2,1-4H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyOCJVIUSJTHFQCU-CWVYHPPDSA-N
XLogP3.18
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of (1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (CID 14332316) is (1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for (1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for (1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is CC1(C)OC[C@H]2O[C@@H](Sc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1.
What is the InChIKey of (1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The InChIKey is OCJVIUSJTHFQCU-CWVYHPPDSA-N. The full InChI is InChI=1S/C18H24O5S/c1-17(2)19-10-12-13(21-17)14-15(23-18(3,4)22-14)16(20-12)24-11-8-6-5-7-9-11/h5-9,12-16H,10H2,1-4H3/t12-,13+,14+,15-,16+/m1/s1.
What are the key properties of (1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
(1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane has a molecular weight of 352.45 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 14332316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).