1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene

C26H42O4S2 — CID 123187635

IUPAC1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
SMILESCC1CCCCCCC2C1C(S(=O)(=O)C1C=CCCC1)CCC2S(=O)(=O)C1=CCCCC1
InChIInChI=1S/C26H42O4S2/c1-20-12-6-2-3-11-17-23-24(31(27,28)21-13-7-4-8-14-21)18-19-25(26(20)23)32(29,30)22-15-9-5-10-16-22/h9,13,15,20,22-26H,2-8,10-12,14,16-19H2,1H3
InChIKeyUZPGKWMHHQTUDL-UHFFFAOYSA-N
MW482.75 g/mol
LogP6.14
Rot. Bonds4

About 1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene

1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene (PubChem CID 123187635) has the molecular formula C26H42O4S2 and a molecular weight of 482.75 g/mol. Its IUPAC name is 1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene.

Molecular Properties

Compound Name1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
PubChem CID123187635
Molecular FormulaC26H42O4S2
Molecular Weight482.75 g/mol
Exact Mass482.25
IUPAC Name1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
SMILESCC1CCCCCCC2C1C(S(=O)(=O)C1C=CCCC1)CCC2S(=O)(=O)C1=CCCCC1
InChIInChI=1S/C26H42O4S2/c1-20-12-6-2-3-11-17-23-24(31(27,28)21-13-7-4-8-14-21)18-19-25(26(20)23)32(29,30)22-15-9-5-10-16-22/h9,13,15,20,22-26H,2-8,10-12,14,16-19H2,1H3
InChIKeyUZPGKWMHHQTUDL-UHFFFAOYSA-N
XLogP6.14
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 123211705
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CID 11573904
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CID 13225298

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The IUPAC name of 1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene (CID 123187635) is 1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene.
What is the SMILES notation for 1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The canonical SMILES for 1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene is CC1CCCCCCC2C1C(S(=O)(=O)C1C=CCCC1)CCC2S(=O)(=O)C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The InChIKey is UZPGKWMHHQTUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4S2/c1-20-12-6-2-3-11-17-23-24(31(27,28)21-13-7-4-8-14-21)18-19-25(26(20)23)32(29,30)22-15-9-5-10-16-22/h9,13,15,20,22-26H,2-8,10-12,14,16-19H2,1H3.
What are the key properties of 1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene has a molecular weight of 482.75 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene is sourced from PubChem (CID 123187635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).