(4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol

C26H32O3S — CID 134982683

IUPAC(4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
SMILESO=S(=O)(c1ccccc1)C(/C=C/Cc1ccccc1)C1(O)CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C26H32O3S/c27-26(20-10-15-22-14-7-8-18-24(22)26)25(19-9-13-21-11-3-1-4-12-21)30(28,29)23-16-5-2-6-17-23/h1-6,9,11-12,16-17,19,22,24-25,27H,7-8,10,13-15,18,20H2/b19-9+/t22-,24+,25?,26?/m0/s1
InChIKeyHDGCABNJKOPDTJ-QZPJPCLGSA-N
MW424.61 g/mol
LogP5.35
Rot. Bonds6

About (4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol

(4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol (PubChem CID 134982683) has the molecular formula C26H32O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is (4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name(4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
PubChem CID134982683
Molecular FormulaC26H32O3S
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Name(4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
SMILESO=S(=O)(c1ccccc1)C(/C=C/Cc1ccccc1)C1(O)CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C26H32O3S/c27-26(20-10-15-22-14-7-8-18-24(22)26)25(19-9-13-21-11-3-1-4-12-21)30(28,29)23-16-5-2-6-17-23/h1-6,9,11-12,16-17,19,22,24-25,27H,7-8,10,13-15,18,20H2/b19-9+/t22-,24+,25?,26?/m0/s1
InChIKeyHDGCABNJKOPDTJ-QZPJPCLGSA-N
XLogP5.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol?
The IUPAC name of (4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol (CID 134982683) is (4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol.
What is the SMILES notation for (4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol?
The canonical SMILES for (4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol is O=S(=O)(c1ccccc1)C(/C=C/Cc1ccccc1)C1(O)CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol?
The InChIKey is HDGCABNJKOPDTJ-QZPJPCLGSA-N. The full InChI is InChI=1S/C26H32O3S/c27-26(20-10-15-22-14-7-8-18-24(22)26)25(19-9-13-21-11-3-1-4-12-21)30(28,29)23-16-5-2-6-17-23/h1-6,9,11-12,16-17,19,22,24-25,27H,7-8,10,13-15,18,20H2/b19-9+/t22-,24+,25?,26?/m0/s1.
What are the key properties of (4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol?
(4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol has a molecular weight of 424.61 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[(E)-1-(benzenesulfonyl)-4-phenylbut-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol is sourced from PubChem (CID 134982683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).