(4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane

C22H42O5S — CID 11654644

IUPAC(4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane
SMILESCCCCCCCC1([C@@H]2OC(C)(C)O[C@H](C[S@@](=O)C(C)(C)C)[C@@H]2C)OCCO1
InChIInChI=1S/C22H42O5S/c1-8-9-10-11-12-13-22(24-14-15-25-22)19-17(2)18(26-21(6,7)27-19)16-28(23)20(3,4)5/h17-19H,8-16H2,1-7H3/t17-,18+,19+,28+/m0/s1
InChIKeyMAYHFIPHSRBRRQ-XXOMYVFHSA-N
MW418.64 g/mol
LogP4.79
Rot. Bonds9

About (4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane

(4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane (PubChem CID 11654644) has the molecular formula C22H42O5S and a molecular weight of 418.64 g/mol. Its IUPAC name is (4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane
PubChem CID11654644
Molecular FormulaC22H42O5S
Molecular Weight418.64 g/mol
Exact Mass418.28
IUPAC Name(4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane
SMILESCCCCCCCC1([C@@H]2OC(C)(C)O[C@H](C[S@@](=O)C(C)(C)C)[C@@H]2C)OCCO1
InChIInChI=1S/C22H42O5S/c1-8-9-10-11-12-13-22(24-14-15-25-22)19-17(2)18(26-21(6,7)27-19)16-28(23)20(3,4)5/h17-19H,8-16H2,1-7H3/t17-,18+,19+,28+/m0/s1
InChIKeyMAYHFIPHSRBRRQ-XXOMYVFHSA-N
XLogP4.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.64
LogP ≤ 54.79
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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Related Compounds

(2R,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol
CID 139039147
(2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane
CID 11474487
(1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 101439980
(1R,2R,3S)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 102178523
4-(4-Methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane
CID 70809132
(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane
CID 11133276
(1R,2R,3R)-4-[(R)-tert-butylsulfinyl]-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 11617799
(1R,2R,3S)-4-[(R)-tert-butylsulfinyl]-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 11653743
(2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol
CID 23649546
(2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol
CID 101439970
(2S,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol
CID 101439972
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane?
The IUPAC name of (4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane (CID 11654644) is (4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane.
What is the SMILES notation for (4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane?
The canonical SMILES for (4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane is CCCCCCCC1([C@@H]2OC(C)(C)O[C@H](C[S@@](=O)C(C)(C)C)[C@@H]2C)OCCO1.
What is the InChIKey of (4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane?
The InChIKey is MAYHFIPHSRBRRQ-XXOMYVFHSA-N. The full InChI is InChI=1S/C22H42O5S/c1-8-9-10-11-12-13-22(24-14-15-25-22)19-17(2)18(26-21(6,7)27-19)16-28(23)20(3,4)5/h17-19H,8-16H2,1-7H3/t17-,18+,19+,28+/m0/s1.
What are the key properties of (4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane?
(4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane has a molecular weight of 418.64 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane is sourced from PubChem (CID 11654644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).