(1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol

C24H34O7S — CID 12003215

IUPAC(1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol
SMILESCC12COC(CCC/C=C\C[C@@H]3[C@@H](CS(=O)(=O)c4ccccc4)[C@H](O)C[C@@H]3O)(OC1)OC2
InChIInChI=1S/C24H34O7S/c1-23-15-29-24(30-16-23,31-17-23)12-8-3-2-7-11-19-20(22(26)13-21(19)25)14-32(27,28)18-9-5-4-6-10-18/h2,4-7,9-10,19-22,25-26H,3,8,11-17H2,1H3/b7-2-/t19-,20-,21+,22-,23?,24?/m1/s1
InChIKeyTZGOQTZTIBALCG-GXQYEKJSSA-N
MW466.60 g/mol
LogP2.67
Rot. Bonds9

About (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol

(1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol (PubChem CID 12003215) has the molecular formula C24H34O7S and a molecular weight of 466.60 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol
PubChem CID12003215
Molecular FormulaC24H34O7S
Molecular Weight466.60 g/mol
Exact Mass466.20
IUPAC Name(1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol
SMILESCC12COC(CCC/C=C\C[C@@H]3[C@@H](CS(=O)(=O)c4ccccc4)[C@H](O)C[C@@H]3O)(OC1)OC2
InChIInChI=1S/C24H34O7S/c1-23-15-29-24(30-16-23,31-17-23)12-8-3-2-7-11-19-20(22(26)13-21(19)25)14-32(27,28)18-9-5-4-6-10-18/h2,4-7,9-10,19-22,25-26H,3,8,11-17H2,1H3/b7-2-/t19-,20-,21+,22-,23?,24?/m1/s1
InChIKeyTZGOQTZTIBALCG-GXQYEKJSSA-N
XLogP2.67
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol (CID 12003215) is (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol is CC12COC(CCC/C=C\C[C@@H]3[C@@H](CS(=O)(=O)c4ccccc4)[C@H](O)C[C@@H]3O)(OC1)OC2.
What is the InChIKey of (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol?
The InChIKey is TZGOQTZTIBALCG-GXQYEKJSSA-N. The full InChI is InChI=1S/C24H34O7S/c1-23-15-29-24(30-16-23,31-17-23)12-8-3-2-7-11-19-20(22(26)13-21(19)25)14-32(27,28)18-9-5-4-6-10-18/h2,4-7,9-10,19-22,25-26H,3,8,11-17H2,1H3/b7-2-/t19-,20-,21+,22-,23?,24?/m1/s1.
What are the key properties of (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol?
(1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol has a molecular weight of 466.60 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-4-(benzenesulfonylmethyl)-5-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 12003215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).