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

C24H29NO4S — CID 10670171

IUPAC(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESCC[C@]1(S(=O)(=O)c2ccccc2)C[C@H]2N(Cc3ccccc3)[C@@H]1CCC21OCCO1
InChIInChI=1S/C24H29NO4S/c1-2-23(30(26,27)20-11-7-4-8-12-20)17-22-24(28-15-16-29-24)14-13-21(23)25(22)18-19-9-5-3-6-10-19/h3-12,21-22H,2,13-18H2,1H3/t21-,22-,23+/m1/s1
InChIKeyIASIZQMYEURJLJ-ZLNRFVROSA-N
MW427.57 g/mol
LogP3.79
Rot. Bonds5

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

(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (PubChem CID 10670171) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane].

Molecular Properties

Compound Name(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
PubChem CID10670171
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESCC[C@]1(S(=O)(=O)c2ccccc2)C[C@H]2N(Cc3ccccc3)[C@@H]1CCC21OCCO1
InChIInChI=1S/C24H29NO4S/c1-2-23(30(26,27)20-11-7-4-8-12-20)17-22-24(28-15-16-29-24)14-13-21(23)25(22)18-19-9-5-3-6-10-19/h3-12,21-22H,2,13-18H2,1H3/t21-,22-,23+/m1/s1
InChIKeyIASIZQMYEURJLJ-ZLNRFVROSA-N
XLogP3.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[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'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The IUPAC name of (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (CID 10670171) is (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane].
What is the SMILES notation for (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The canonical SMILES for (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is CC[C@]1(S(=O)(=O)c2ccccc2)C[C@H]2N(Cc3ccccc3)[C@@H]1CCC21OCCO1.
What is the InChIKey of (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The InChIKey is IASIZQMYEURJLJ-ZLNRFVROSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-2-23(30(26,27)20-11-7-4-8-12-20)17-22-24(28-15-16-29-24)14-13-21(23)25(22)18-19-9-5-3-6-10-19/h3-12,21-22H,2,13-18H2,1H3/t21-,22-,23+/m1/s1.
What are the key properties of (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] has a molecular weight of 427.57 g/mol, XLogP of 3.79, 5 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'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-ethylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is sourced from PubChem (CID 10670171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).