1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

C24H34O5S — CID 143310808

IUPAC1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(CCC/C=C\C[C@H]3CCCC3CS(=O)(=O)c3ccccc3)(OC1)OC2
InChIInChI=1S/C24H34O5S/c1-23-17-27-24(28-18-23,29-19-23)15-8-3-2-5-10-20-11-9-12-21(20)16-30(25,26)22-13-6-4-7-14-22/h2,4-7,13-14,20-21H,3,8-12,15-19H2,1H3/b5-2-/t20-,21?,23?,24?/m0/s1
InChIKeySLLGRHBPNUSNGG-TVANOIAFSA-N
MW434.60 g/mol
LogP4.73
Rot. Bonds9

About 1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 143310808) has the molecular formula C24H34O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is 1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID143310808
Molecular FormulaC24H34O5S
Molecular Weight434.60 g/mol
Exact Mass434.21
IUPAC Name1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(CCC/C=C\C[C@H]3CCCC3CS(=O)(=O)c3ccccc3)(OC1)OC2
InChIInChI=1S/C24H34O5S/c1-23-17-27-24(28-18-23,29-19-23)15-8-3-2-5-10-20-11-9-12-21(20)16-30(25,26)22-13-6-4-7-14-22/h2,4-7,13-14,20-21H,3,8-12,15-19H2,1H3/b5-2-/t20-,21?,23?,24?/m0/s1
InChIKeySLLGRHBPNUSNGG-TVANOIAFSA-N
XLogP4.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene
CID 10341336
triethyl-[(3R)-1-[(1R,2R,3S,5R)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-3-yl]oxysilane
CID 67269154
10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium
CID 11262335
[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium
CID 169074604
(Z)-8-[(1R,2S)-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]oct-6-en-2-one
CID 129189388
(2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane
CID 102009091
N-[(E)-hept-2-enyl]-N-methylbenzenesulfonamide
CID 6375331
cis-(1R,2S)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol
CID 159387605
cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol
CID 159387606
4-[[(2S,5S)-4-(benzenesulfonylmethyl)-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
CID 146294528
2-(benzenesulfonylmethyl)-1,3-dioxepane
CID 102377373
(1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 24740866

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 143310808) is 1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane is CC12COC(CCC/C=C\C[C@H]3CCCC3CS(=O)(=O)c3ccccc3)(OC1)OC2.
What is the InChIKey of 1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is SLLGRHBPNUSNGG-TVANOIAFSA-N. The full InChI is InChI=1S/C24H34O5S/c1-23-17-27-24(28-18-23,29-19-23)15-8-3-2-5-10-20-11-9-12-21(20)16-30(25,26)22-13-6-4-7-14-22/h2,4-7,13-14,20-21H,3,8-12,15-19H2,1H3/b5-2-/t20-,21?,23?,24?/m0/s1.
What are the key properties of 1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 434.60 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-6-[(1R)-2-(benzenesulfonylmethyl)cyclopentyl]hex-4-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 143310808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).