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

C15H24O5S — CID 10519493

IUPAC(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=CCSC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H24O5S/c1-6-7-21-8-9-10-11(18-14(2,3)17-10)12-13(16-9)20-15(4,5)19-12/h6,9-13H,1,7-8H2,2-5H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyVZTJKDIFNKGRQE-KSSYENDESA-N
MW316.42 g/mol
LogP2.30
Rot. Bonds4

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

(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 10519493) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfanylmethyl)-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-(prop-2-enylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID10519493
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=CCSC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H24O5S/c1-6-7-21-8-9-10-11(18-14(2,3)17-10)12-13(16-9)20-15(4,5)19-12/h6,9-13H,1,7-8H2,2-5H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyVZTJKDIFNKGRQE-KSSYENDESA-N
XLogP2.30
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfanylmethyl)-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-(prop-2-enylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 10519493) is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfanylmethyl)-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-(prop-2-enylsulfanylmethyl)-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-(prop-2-enylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is C=CCSC[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-(prop-2-enylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is VZTJKDIFNKGRQE-KSSYENDESA-N. The full InChI is InChI=1S/C15H24O5S/c1-6-7-21-8-9-10-11(18-14(2,3)17-10)12-13(16-9)20-15(4,5)19-12/h6,9-13H,1,7-8H2,2-5H3/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 316.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 10519493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).