(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C27H44O7S — CID 100922274

IUPAC(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CS(=O)(=O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C27H44O7S/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-35(28,29)17-21-22-23(32-26(5,6)31-22)24-25(30-21)34-27(7,8)33-24/h11,13,15,21-25H,9-10,12,14,16-17H2,1-8H3/b19-13+,20-15+/t21-,22+,23+,24-,25-/m1/s1
InChIKeyGPGFLGADBXUDSW-QLBXLMCXSA-N
MW512.71 g/mol
LogP5.22
Rot. Bonds10

About (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 100922274) has the molecular formula C27H44O7S and a molecular weight of 512.71 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID100922274
Molecular FormulaC27H44O7S
Molecular Weight512.71 g/mol
Exact Mass512.28
IUPAC Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CS(=O)(=O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C27H44O7S/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-35(28,29)17-21-22-23(32-26(5,6)31-22)24-25(30-21)34-27(7,8)33-24/h11,13,15,21-25H,9-10,12,14,16-17H2,1-8H3/b19-13+,20-15+/t21-,22+,23+,24-,25-/m1/s1
InChIKeyGPGFLGADBXUDSW-QLBXLMCXSA-N
XLogP5.22
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.71
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 100922274) is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CS(=O)(=O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is GPGFLGADBXUDSW-QLBXLMCXSA-N. The full InChI is InChI=1S/C27H44O7S/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-35(28,29)17-21-22-23(32-26(5,6)31-22)24-25(30-21)34-27(7,8)33-24/h11,13,15,21-25H,9-10,12,14,16-17H2,1-8H3/b19-13+,20-15+/t21-,22+,23+,24-,25-/m1/s1.
What are the key properties of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 512.71 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 100922274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).