(4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane

C28H54O5S — CID 101439981

IUPAC(4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane
SMILESCCCCCCCC1([C@@H]2OC(C(C)(C)C)(C(C)(C)C)O[C@H](CS(=O)C(C)(C)C)[C@@H]2C)OCCO1
InChIInChI=1S/C28H54O5S/c1-12-13-14-15-16-17-27(30-18-19-31-27)23-21(2)22(20-34(29)26(9,10)11)32-28(33-23,24(3,4)5)25(6,7)8/h21-23H,12-20H2,1-11H3/t21-,22+,23+,34?/m0/s1
InChIKeyBJGFFDKHYHDMJY-HTFCNXJLSA-N
MW502.80 g/mol
LogP6.85
Rot. Bonds9

About (4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane

(4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane (PubChem CID 101439981) has the molecular formula C28H54O5S and a molecular weight of 502.80 g/mol. Its IUPAC name is (4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane
PubChem CID101439981
Molecular FormulaC28H54O5S
Molecular Weight502.80 g/mol
Exact Mass502.37
IUPAC Name(4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane
SMILESCCCCCCCC1([C@@H]2OC(C(C)(C)C)(C(C)(C)C)O[C@H](CS(=O)C(C)(C)C)[C@@H]2C)OCCO1
InChIInChI=1S/C28H54O5S/c1-12-13-14-15-16-17-27(30-18-19-31-27)23-21(2)22(20-34(29)26(9,10)11)32-28(33-23,24(3,4)5)25(6,7)8/h21-23H,12-20H2,1-11H3/t21-,22+,23+,34?/m0/s1
InChIKeyBJGFFDKHYHDMJY-HTFCNXJLSA-N
XLogP6.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.80
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane?
The IUPAC name of (4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane (CID 101439981) is (4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane.
What is the SMILES notation for (4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane?
The canonical SMILES for (4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane is CCCCCCCC1([C@@H]2OC(C(C)(C)C)(C(C)(C)C)O[C@H](CS(=O)C(C)(C)C)[C@@H]2C)OCCO1.
What is the InChIKey of (4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane?
The InChIKey is BJGFFDKHYHDMJY-HTFCNXJLSA-N. The full InChI is InChI=1S/C28H54O5S/c1-12-13-14-15-16-17-27(30-18-19-31-27)23-21(2)22(20-34(29)26(9,10)11)32-28(33-23,24(3,4)5)25(6,7)8/h21-23H,12-20H2,1-11H3/t21-,22+,23+,34?/m0/s1.
What are the key properties of (4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane?
(4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane has a molecular weight of 502.80 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-2,2-ditert-butyl-4-(tert-butylsulfinylmethyl)-6-(2-heptyl-1,3-dioxolan-2-yl)-5-methyl-1,3-dioxane is sourced from PubChem (CID 101439981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).