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

C25H31NO4S — CID 10599290

IUPAC(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-propylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESCCC[C@]1(S(=O)(=O)c2ccccc2)C[C@H]2N(Cc3ccccc3)[C@@H]1CCC21OCCO1
InChIInChI=1S/C25H31NO4S/c1-2-14-24(31(27,28)21-11-7-4-8-12-21)18-23-25(29-16-17-30-25)15-13-22(24)26(23)19-20-9-5-3-6-10-20/h3-12,22-23H,2,13-19H2,1H3/t22-,23-,24+/m1/s1
InChIKeyQDDTYGXGULVAFT-SMIHKQSGSA-N
MW441.59 g/mol
LogP4.18
Rot. Bonds6

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

(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-propylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (PubChem CID 10599290) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-propylspiro[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'-propylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
PubChem CID10599290
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-propylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESCCC[C@]1(S(=O)(=O)c2ccccc2)C[C@H]2N(Cc3ccccc3)[C@@H]1CCC21OCCO1
InChIInChI=1S/C25H31NO4S/c1-2-14-24(31(27,28)21-11-7-4-8-12-21)18-23-25(29-16-17-30-25)15-13-22(24)26(23)19-20-9-5-3-6-10-20/h3-12,22-23H,2,13-19H2,1H3/t22-,23-,24+/m1/s1
InChIKeyQDDTYGXGULVAFT-SMIHKQSGSA-N
XLogP4.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-propylspiro[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'-propylspiro[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'-propylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (CID 10599290) is (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-propylspiro[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'-propylspiro[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'-propylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is CCC[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'-propylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The InChIKey is QDDTYGXGULVAFT-SMIHKQSGSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-2-14-24(31(27,28)21-11-7-4-8-12-21)18-23-25(29-16-17-30-25)15-13-22(24)26(23)19-20-9-5-3-6-10-20/h3-12,22-23H,2,13-19H2,1H3/t22-,23-,24+/m1/s1.
What are the key properties of (1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-propylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
(1'R,5'R,6'S)-6'-(benzenesulfonyl)-8'-benzyl-6'-propylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] has a molecular weight of 441.59 g/mol, XLogP of 4.18, 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)-8'-benzyl-6'-propylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is sourced from PubChem (CID 10599290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).