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

C29H31NO4S — CID 10529068

IUPAC(1'R,5'R,6'S)-6'-(benzenesulfonyl)-6',8'-dibenzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESO=S(=O)(c1ccccc1)[C@@]1(Cc2ccccc2)C[C@H]2N(Cc3ccccc3)[C@@H]1CCC21OCCO1
InChIInChI=1S/C29H31NO4S/c31-35(32,25-14-8-3-9-15-25)28(20-23-10-4-1-5-11-23)21-27-29(33-18-19-34-29)17-16-26(28)30(27)22-24-12-6-2-7-13-24/h1-15,26-27H,16-22H2/t26-,27-,28+/m1/s1
InChIKeyNMSQLQVBARRXGZ-FCEKVYKBSA-N
MW489.64 g/mol
LogP4.62
Rot. Bonds6

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

(1'R,5'R,6'S)-6'-(benzenesulfonyl)-6',8'-dibenzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (PubChem CID 10529068) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is (1'R,5'R,6'S)-6'-(benzenesulfonyl)-6',8'-dibenzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane].

Molecular Properties

Compound Name(1'R,5'R,6'S)-6'-(benzenesulfonyl)-6',8'-dibenzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
PubChem CID10529068
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Name(1'R,5'R,6'S)-6'-(benzenesulfonyl)-6',8'-dibenzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESO=S(=O)(c1ccccc1)[C@@]1(Cc2ccccc2)C[C@H]2N(Cc3ccccc3)[C@@H]1CCC21OCCO1
InChIInChI=1S/C29H31NO4S/c31-35(32,25-14-8-3-9-15-25)28(20-23-10-4-1-5-11-23)21-27-29(33-18-19-34-29)17-16-26(28)30(27)22-24-12-6-2-7-13-24/h1-15,26-27H,16-22H2/t26-,27-,28+/m1/s1
InChIKeyNMSQLQVBARRXGZ-FCEKVYKBSA-N
XLogP4.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1'R,5'R,6'S)-6'-(benzenesulfonyl)-6',8'-dibenzylspiro[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)-6',8'-dibenzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The IUPAC name of (1'R,5'R,6'S)-6'-(benzenesulfonyl)-6',8'-dibenzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (CID 10529068) is (1'R,5'R,6'S)-6'-(benzenesulfonyl)-6',8'-dibenzylspiro[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)-6',8'-dibenzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The canonical SMILES for (1'R,5'R,6'S)-6'-(benzenesulfonyl)-6',8'-dibenzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is O=S(=O)(c1ccccc1)[C@@]1(Cc2ccccc2)C[C@H]2N(Cc3ccccc3)[C@@H]1CCC21OCCO1.
What is the InChIKey of (1'R,5'R,6'S)-6'-(benzenesulfonyl)-6',8'-dibenzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The InChIKey is NMSQLQVBARRXGZ-FCEKVYKBSA-N. The full InChI is InChI=1S/C29H31NO4S/c31-35(32,25-14-8-3-9-15-25)28(20-23-10-4-1-5-11-23)21-27-29(33-18-19-34-29)17-16-26(28)30(27)22-24-12-6-2-7-13-24/h1-15,26-27H,16-22H2/t26-,27-,28+/m1/s1.
What are the key properties of (1'R,5'R,6'S)-6'-(benzenesulfonyl)-6',8'-dibenzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
(1'R,5'R,6'S)-6'-(benzenesulfonyl)-6',8'-dibenzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] has a molecular weight of 489.64 g/mol, XLogP of 4.62, 6 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)-6',8'-dibenzylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is sourced from PubChem (CID 10529068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).