(1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]

C23H27NO4S — CID 10669441

IUPAC(1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESCN1[C@@H]2C[C@@](Cc3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]1CCC21OCCO1
InChIInChI=1S/C23H27NO4S/c1-24-20-12-13-23(27-14-15-28-23)21(24)17-22(20,16-18-8-4-2-5-9-18)29(25,26)19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3/t20-,21-,22-/m1/s1
InChIKeyQUOTYUSUPSKMBY-YPAWHYETSA-N
MW413.54 g/mol
LogP3.05
Rot. Bonds4

About (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]

(1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (PubChem CID 10669441) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane].

Molecular Properties

Compound Name(1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
PubChem CID10669441
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name(1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESCN1[C@@H]2C[C@@](Cc3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]1CCC21OCCO1
InChIInChI=1S/C23H27NO4S/c1-24-20-12-13-23(27-14-15-28-23)21(24)17-22(20,16-18-8-4-2-5-9-18)29(25,26)19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3/t20-,21-,22-/m1/s1
InChIKeyQUOTYUSUPSKMBY-YPAWHYETSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The IUPAC name of (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (CID 10669441) is (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane].
What is the SMILES notation for (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The canonical SMILES for (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is CN1[C@@H]2C[C@@](Cc3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]1CCC21OCCO1.
What is the InChIKey of (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The InChIKey is QUOTYUSUPSKMBY-YPAWHYETSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-24-20-12-13-23(27-14-15-28-23)21(24)17-22(20,16-18-8-4-2-5-9-18)29(25,26)19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3/t20-,21-,22-/m1/s1.
What are the key properties of (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
(1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] has a molecular weight of 413.54 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'R,6'R)-6'-(benzenesulfonyl)-6'-benzyl-8'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is sourced from PubChem (CID 10669441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).