(2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine

C26H39NO6S — CID 102178790

IUPAC(2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine
SMILESCO[C@@H]1O[C@H]([C@H]2COC3(CCCCC3)O2)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1NC1CCCCC1
InChIInChI=1S/C26H39NO6S/c1-18-11-13-20(14-12-18)34(28,29)24-22(27-19-9-5-3-6-10-19)25(30-2)32-23(24)21-17-31-26(33-21)15-7-4-8-16-26/h11-14,19,21-25,27H,3-10,15-17H2,1-2H3/t21-,22-,23-,24-,25-/m1/s1
InChIKeyQXTAVFGUBNNXEU-FXEFVXDJSA-N
MW493.67 g/mol
LogP3.88
Rot. Bonds6

About (2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine

(2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine (PubChem CID 102178790) has the molecular formula C26H39NO6S and a molecular weight of 493.67 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine.

Molecular Properties

Compound Name(2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine
PubChem CID102178790
Molecular FormulaC26H39NO6S
Molecular Weight493.67 g/mol
Exact Mass493.25
IUPAC Name(2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine
SMILESCO[C@@H]1O[C@H]([C@H]2COC3(CCCCC3)O2)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1NC1CCCCC1
InChIInChI=1S/C26H39NO6S/c1-18-11-13-20(14-12-18)34(28,29)24-22(27-19-9-5-3-6-10-19)25(30-2)32-23(24)21-17-31-26(33-21)15-7-4-8-16-26/h11-14,19,21-25,27H,3-10,15-17H2,1-2H3/t21-,22-,23-,24-,25-/m1/s1
InChIKeyQXTAVFGUBNNXEU-FXEFVXDJSA-N
XLogP3.88
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine?
The IUPAC name of (2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine (CID 102178790) is (2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine.
What is the SMILES notation for (2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine?
The canonical SMILES for (2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine is CO[C@@H]1O[C@H]([C@H]2COC3(CCCCC3)O2)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1NC1CCCCC1.
What is the InChIKey of (2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine?
The InChIKey is QXTAVFGUBNNXEU-FXEFVXDJSA-N. The full InChI is InChI=1S/C26H39NO6S/c1-18-11-13-20(14-12-18)34(28,29)24-22(27-19-9-5-3-6-10-19)25(30-2)32-23(24)21-17-31-26(33-21)15-7-4-8-16-26/h11-14,19,21-25,27H,3-10,15-17H2,1-2H3/t21-,22-,23-,24-,25-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine?
(2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine has a molecular weight of 493.67 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-N-cyclohexyl-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-amine is sourced from PubChem (CID 102178790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).