(3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan

C22H24O6S2 — CID 102278597

IUPAC(3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan
SMILESCOC1C[C@H]2[C@@H](CC(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)C=C[C@H]2O1
InChIInChI=1S/C22H24O6S2/c1-27-21-15-19-16(12-13-20(19)28-21)14-22(29(23,24)17-8-4-2-5-9-17)30(25,26)18-10-6-3-7-11-18/h2-13,16,19-22H,14-15H2,1H3/t16-,19+,20-,21?/m1/s1
InChIKeyHMZUYZGIVFZJJA-FCPWAJFRSA-N
MW448.56 g/mol
LogP3.21
Rot. Bonds7

About (3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan

(3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan (PubChem CID 102278597) has the molecular formula C22H24O6S2 and a molecular weight of 448.56 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan
PubChem CID102278597
Molecular FormulaC22H24O6S2
Molecular Weight448.56 g/mol
Exact Mass448.10
IUPAC Name(3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan
SMILESCOC1C[C@H]2[C@@H](CC(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)C=C[C@H]2O1
InChIInChI=1S/C22H24O6S2/c1-27-21-15-19-16(12-13-20(19)28-21)14-22(29(23,24)17-8-4-2-5-9-17)30(25,26)18-10-6-3-7-11-18/h2-13,16,19-22H,14-15H2,1H3/t16-,19+,20-,21?/m1/s1
InChIKeyHMZUYZGIVFZJJA-FCPWAJFRSA-N
XLogP3.21
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate
CID 11221899
2,2-bis(benzenesulfonyl)ethylcyclooctane
CID 132937122
trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate
CID 71662921
(2R,3R)-2-ethenyl-5-methoxy-3-(phenylmethoxymethyl)oxolane
CID 10944791
2-[2-(benzenesulfonyl)propyl]-1,3-dioxolane
CID 12842280
[(2S,4R)-4-(benzenesulfonyl)-6-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10973391
(2S,5S)-2-(benzenesulfonyl)-5-methoxy-2,5-dihydrofuran
CID 134986313
2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,3-dioxolane
CID 14593286
(2R,5R)-2-(benzenesulfonyl)-5-methoxy-2,5-dihydrofuran
CID 10728741
(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]propan-1-amine
CID 11639918
(2R,3R,5S)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-ol
CID 10977493
(2S,3S,5S)-2-(1-hydroxy-2,2,2-triphenylethyl)-5-methoxyoxolan-3-ol
CID 57155261

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan?
The IUPAC name of (3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan (CID 102278597) is (3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan.
What is the SMILES notation for (3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan?
The canonical SMILES for (3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan is COC1C[C@H]2[C@@H](CC(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)C=C[C@H]2O1.
What is the InChIKey of (3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan?
The InChIKey is HMZUYZGIVFZJJA-FCPWAJFRSA-N. The full InChI is InChI=1S/C22H24O6S2/c1-27-21-15-19-16(12-13-20(19)28-21)14-22(29(23,24)17-8-4-2-5-9-17)30(25,26)18-10-6-3-7-11-18/h2-13,16,19-22H,14-15H2,1H3/t16-,19+,20-,21?/m1/s1.
What are the key properties of (3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan?
(3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan has a molecular weight of 448.56 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan is sourced from PubChem (CID 102278597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).