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

C22H25NO4S — CID 10834766

IUPAC(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESO=S(=O)(c1ccccc1)[C@H]1C[C@H]2N(Cc3ccccc3)[C@@H]1CCC21OCCO1
InChIInChI=1S/C22H25NO4S/c24-28(25,18-9-5-2-6-10-18)20-15-21-22(26-13-14-27-22)12-11-19(20)23(21)16-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21-/m1/s1
InChIKeyKWXSXQWPVZCVFQ-QHAWAJNXSA-N
MW399.51 g/mol
LogP3.01
Rot. Bonds4

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

(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (PubChem CID 10834766) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane].

Molecular Properties

Compound Name(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
PubChem CID10834766
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESO=S(=O)(c1ccccc1)[C@H]1C[C@H]2N(Cc3ccccc3)[C@@H]1CCC21OCCO1
InChIInChI=1S/C22H25NO4S/c24-28(25,18-9-5-2-6-10-18)20-15-21-22(26-13-14-27-22)12-11-19(20)23(21)16-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21-/m1/s1
InChIKeyKWXSXQWPVZCVFQ-QHAWAJNXSA-N
XLogP3.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzylspiro[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'-benzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The IUPAC name of (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (CID 10834766) is (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzylspiro[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'-benzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The canonical SMILES for (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is O=S(=O)(c1ccccc1)[C@H]1C[C@H]2N(Cc3ccccc3)[C@@H]1CCC21OCCO1.
What is the InChIKey of (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The InChIKey is KWXSXQWPVZCVFQ-QHAWAJNXSA-N. The full InChI is InChI=1S/C22H25NO4S/c24-28(25,18-9-5-2-6-10-18)20-15-21-22(26-13-14-27-22)12-11-19(20)23(21)16-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21-/m1/s1.
What are the key properties of (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] has a molecular weight of 399.51 g/mol, XLogP of 3.01, 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'S)-6'-(benzenesulfonyl)-8'-benzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is sourced from PubChem (CID 10834766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).