(8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene

C26H38O2S — CID 100913853

IUPAC(8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene
SMILESC/C=C(\C)CC([C@H]1C(C)=CCC2C(C)(C)CCC[C@@]21C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H38O2S/c1-7-19(2)18-22(29(27,28)21-12-9-8-10-13-21)24-20(3)14-15-23-25(4,5)16-11-17-26(23,24)6/h7-10,12-14,22-24H,11,15-18H2,1-6H3/b19-7+/t22?,23?,24-,26+/m1/s1
InChIKeySPICIGPGUMWVIH-MBIMXVANSA-N
MW414.66 g/mol
LogP6.98
Rot. Bonds5

About (8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene

(8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene (PubChem CID 100913853) has the molecular formula C26H38O2S and a molecular weight of 414.66 g/mol. Its IUPAC name is (8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene.

Molecular Properties

Compound Name(8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene
PubChem CID100913853
Molecular FormulaC26H38O2S
Molecular Weight414.66 g/mol
Exact Mass414.26
IUPAC Name(8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene
SMILESC/C=C(\C)CC([C@H]1C(C)=CCC2C(C)(C)CCC[C@@]21C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H38O2S/c1-7-19(2)18-22(29(27,28)21-12-9-8-10-13-21)24-20(3)14-15-23-25(4,5)16-11-17-26(23,24)6/h7-10,12-14,22-24H,11,15-18H2,1-6H3/b19-7+/t22?,23?,24-,26+/m1/s1
InChIKeySPICIGPGUMWVIH-MBIMXVANSA-N
XLogP6.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene?
The IUPAC name of (8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene (CID 100913853) is (8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene.
What is the SMILES notation for (8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene?
The canonical SMILES for (8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene is C/C=C(\C)CC([C@H]1C(C)=CCC2C(C)(C)CCC[C@@]21C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene?
The InChIKey is SPICIGPGUMWVIH-MBIMXVANSA-N. The full InChI is InChI=1S/C26H38O2S/c1-7-19(2)18-22(29(27,28)21-12-9-8-10-13-21)24-20(3)14-15-23-25(4,5)16-11-17-26(23,24)6/h7-10,12-14,22-24H,11,15-18H2,1-6H3/b19-7+/t22?,23?,24-,26+/m1/s1.
What are the key properties of (8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene?
(8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene has a molecular weight of 414.66 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-8-[(E)-1-(benzenesulfonyl)-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene is sourced from PubChem (CID 100913853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).