(1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]

C29H29NO3S — CID 70152619

IUPAC(1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]
SMILESO=S(=O)(c1ccccc1)[C@@H]1C[C@]2(c3ccccc3)N(Cc3ccccc3)[C@H]1CC[C@@]21C=CCO1
InChIInChI=1S/C29H29NO3S/c31-34(32,25-15-8-3-9-16-25)27-21-29(24-13-6-2-7-14-24)28(18-10-20-33-28)19-17-26(27)30(29)22-23-11-4-1-5-12-23/h1-16,18,26-27H,17,19-22H2/t26-,27+,28-,29+/m0/s1
InChIKeyQHPWFYJHPDWXTB-ICYKMPLBSA-N
MW471.62 g/mol
LogP5.12
Rot. Bonds5

About (1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]

(1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane] (PubChem CID 70152619) has the molecular formula C29H29NO3S and a molecular weight of 471.62 g/mol. Its IUPAC name is (1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane].

Molecular Properties

Compound Name(1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]
PubChem CID70152619
Molecular FormulaC29H29NO3S
Molecular Weight471.62 g/mol
Exact Mass471.19
IUPAC Name(1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]
SMILESO=S(=O)(c1ccccc1)[C@@H]1C[C@]2(c3ccccc3)N(Cc3ccccc3)[C@H]1CC[C@@]21C=CCO1
InChIInChI=1S/C29H29NO3S/c31-34(32,25-15-8-3-9-16-25)27-21-29(24-13-6-2-7-14-24)28(18-10-20-33-28)19-17-26(27)30(29)22-23-11-4-1-5-12-23/h1-16,18,26-27H,17,19-22H2/t26-,27+,28-,29+/m0/s1
InChIKeyQHPWFYJHPDWXTB-ICYKMPLBSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]?
The IUPAC name of (1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane] (CID 70152619) is (1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane].
What is the SMILES notation for (1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]?
The canonical SMILES for (1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane] is O=S(=O)(c1ccccc1)[C@@H]1C[C@]2(c3ccccc3)N(Cc3ccccc3)[C@H]1CC[C@@]21C=CCO1.
What is the InChIKey of (1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]?
The InChIKey is QHPWFYJHPDWXTB-ICYKMPLBSA-N. The full InChI is InChI=1S/C29H29NO3S/c31-34(32,25-15-8-3-9-16-25)27-21-29(24-13-6-2-7-14-24)28(18-10-20-33-28)19-17-26(27)30(29)22-23-11-4-1-5-12-23/h1-16,18,26-27H,17,19-22H2/t26-,27+,28-,29+/m0/s1.
What are the key properties of (1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]?
(1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane] has a molecular weight of 471.62 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5R,5'S,6'R)-6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane] is sourced from PubChem (CID 70152619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).