12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane

C31H52O4S2 — CID 123602682

IUPAC12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane
SMILESCC=CC(CCC=C(C)C)S(=O)(=O)C1CCC(S(=O)(=O)C2C=CCCC2)C2CCCCCCCCCC21
InChIInChI=1S/C31H52O4S2/c1-4-16-26(20-15-17-25(2)3)36(32,33)30-23-24-31(37(34,35)27-18-11-10-12-19-27)29-22-14-9-7-5-6-8-13-21-28(29)30/h4,11,16-18,26-31H,5-10,12-15,19-24H2,1-3H3
InChIKeyBZLOKBJFTHGKNK-UHFFFAOYSA-N
MW552.89 g/mol
LogP7.90
Rot. Bonds8

About 12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane

12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane (PubChem CID 123602682) has the molecular formula C31H52O4S2 and a molecular weight of 552.89 g/mol. Its IUPAC name is 12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane.

Molecular Properties

Compound Name12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane
PubChem CID123602682
Molecular FormulaC31H52O4S2
Molecular Weight552.89 g/mol
Exact Mass552.33
IUPAC Name12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane
SMILESCC=CC(CCC=C(C)C)S(=O)(=O)C1CCC(S(=O)(=O)C2C=CCCC2)C2CCCCCCCCCC21
InChIInChI=1S/C31H52O4S2/c1-4-16-26(20-15-17-25(2)3)36(32,33)30-23-24-31(37(34,35)27-18-11-10-12-19-27)29-22-14-9-7-5-6-8-13-21-28(29)30/h4,11,16-18,26-31H,5-10,12-15,19-24H2,1-3H3
InChIKeyBZLOKBJFTHGKNK-UHFFFAOYSA-N
XLogP7.90
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 57.90
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

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
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
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane
CID 15984704
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane
CID 135756365

Frequently Asked Questions

What is the IUPAC name of 12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane?
The IUPAC name of 12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane (CID 123602682) is 12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane.
What is the SMILES notation for 12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane?
The canonical SMILES for 12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane is CC=CC(CCC=C(C)C)S(=O)(=O)C1CCC(S(=O)(=O)C2C=CCCC2)C2CCCCCCCCCC21.
What is the InChIKey of 12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane?
The InChIKey is BZLOKBJFTHGKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O4S2/c1-4-16-26(20-15-17-25(2)3)36(32,33)30-23-24-31(37(34,35)27-18-11-10-12-19-27)29-22-14-9-7-5-6-8-13-21-28(29)30/h4,11,16-18,26-31H,5-10,12-15,19-24H2,1-3H3.
What are the key properties of 12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane?
12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane has a molecular weight of 552.89 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane is sourced from PubChem (CID 123602682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).