(1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene

C19H18O5S2 — CID 15828866

IUPAC(1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESC[C@@]12C=C[C@@H](O1)[C@@H](S(=O)(=O)c1ccccc1)[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18O5S2/c1-19-13-12-16(24-19)17(25(20,21)14-8-4-2-5-9-14)18(19)26(22,23)15-10-6-3-7-11-15/h2-13,16-18H,1H3/t16-,17-,18+,19+/m1/s1
InChIKeyDDXVNHFSWUEQAV-YRXWBPOGSA-N
MW390.48 g/mol
LogP2.40
Rot. Bonds4

About (1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene

(1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 15828866) has the molecular formula C19H18O5S2 and a molecular weight of 390.48 g/mol. Its IUPAC name is (1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID15828866
Molecular FormulaC19H18O5S2
Molecular Weight390.48 g/mol
Exact Mass390.06
IUPAC Name(1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESC[C@@]12C=C[C@@H](O1)[C@@H](S(=O)(=O)c1ccccc1)[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18O5S2/c1-19-13-12-16(24-19)17(25(20,21)14-8-4-2-5-9-14)18(19)26(22,23)15-10-6-3-7-11-15/h2-13,16-18H,1H3/t16-,17-,18+,19+/m1/s1
InChIKeyDDXVNHFSWUEQAV-YRXWBPOGSA-N
XLogP2.40
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-3-[2,2-bis(phenylsulfonyl)ethyl]oxirane
CID 14911920
3,5-Bis(phenylsulfonyl)-3,6-dihydro-2H-pyran
CID 361139
[(1R,4R,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methanethiol
CID 399574
(5R)-5-(2-fluorophenyl)sulfonyl-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 140479696
5-[Bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene
CID 141207432
[(3S,6S)-3-methoxy-6-methylcyclohexen-1-yl]sulfonylbenzene
CID 11777707
(1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 10988709
3,3-Bis(benzenesulfonyl)-2-ethenyloxane
CID 11761019
[6,6-Bis(benzenesulfonyl)-3-methylhex-1-en-3-yl] acetate
CID 101850368
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-2H-furan
CID 132600194
15,16-Bis(benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
CID 134887600
15-(Benzenesulfonyl)-4,6,8,10-tetramethyl-17-oxatetracyclo[12.2.1.02,13.03,9]heptadeca-2,4,6,8,10,12,15-heptaene
CID 134887644

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 15828866) is (1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene is C[C@@]12C=C[C@@H](O1)[C@@H](S(=O)(=O)c1ccccc1)[C@@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is DDXVNHFSWUEQAV-YRXWBPOGSA-N. The full InChI is InChI=1S/C19H18O5S2/c1-19-13-12-16(24-19)17(25(20,21)14-8-4-2-5-9-14)18(19)26(22,23)15-10-6-3-7-11-15/h2-13,16-18H,1H3/t16-,17-,18+,19+/m1/s1.
What are the key properties of (1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
(1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 390.48 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 15828866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).