(3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C23H26O6S — CID 11396298

IUPAC(3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@@H]2O[C@@H](/C=C/CS(=O)(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C23H26O6S/c1-23(2)28-21-20(26-16-17-10-5-3-6-11-17)19(27-22(21)29-23)14-9-15-30(24,25)18-12-7-4-8-13-18/h3-14,19-22H,15-16H2,1-2H3/b14-9+/t19-,20-,21-,22-/m0/s1
InChIKeyOXFUEVIHFSWBDM-YQWRJGCASA-N
MW430.52 g/mol
LogP3.48
Rot. Bonds7

About (3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 11396298) has the molecular formula C23H26O6S and a molecular weight of 430.52 g/mol. Its IUPAC name is (3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID11396298
Molecular FormulaC23H26O6S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Name(3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@@H]2O[C@@H](/C=C/CS(=O)(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C23H26O6S/c1-23(2)28-21-20(26-16-17-10-5-3-6-11-17)19(27-22(21)29-23)14-9-15-30(24,25)18-12-7-4-8-13-18/h3-14,19-22H,15-16H2,1-2H3/b14-9+/t19-,20-,21-,22-/m0/s1
InChIKeyOXFUEVIHFSWBDM-YQWRJGCASA-N
XLogP3.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Related Compounds

(2R,5R)-3-ethenylsulfonyl-5-methoxy-2-(phenylmethoxymethyl)-2,5-dihydrofuran
CID 46871914
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
(2R,5S)-3-ethenylsulfonyl-5-methoxy-2-(phenylmethoxymethyl)-2,5-dihydrofuran
CID 46890957
(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol
CID 11190520
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 11618925
2-(4-Methylsulfonylphenyl)-1,3-dioxolane
CID 71221830
[4-Fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614353
[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614354
(2R,3S,4R)-2-ethyl-3-[(2-fluorophenyl)methoxy]-5-methoxy-4-(thiophen-3-ylmethoxy)oxolane
CID 54209857
(2R,3S,4R)-2-ethyl-3-[(2-fluorophenyl)methoxy]-5-methoxy-4-(thiophen-2-ylmethoxy)oxolane
CID 54407320
(2R,3S,4R,5S)-2-ethyl-3-[(2-fluorophenyl)methoxy]-5-methoxy-4-(thiophen-2-ylmethoxy)oxolane
CID 67661582

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 11396298) is (3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC1(C)O[C@@H]2O[C@@H](/C=C/CS(=O)(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of (3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is OXFUEVIHFSWBDM-YQWRJGCASA-N. The full InChI is InChI=1S/C23H26O6S/c1-23(2)28-21-20(26-16-17-10-5-3-6-11-17)19(27-22(21)29-23)14-9-15-30(24,25)18-12-7-4-8-13-18/h3-14,19-22H,15-16H2,1-2H3/b14-9+/t19-,20-,21-,22-/m0/s1.
What are the key properties of (3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 430.52 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,6aS)-5-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 11396298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).