(4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran

C15H18O4S — CID 139121020

IUPAC(4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran
SMILESCO[C@]12OCCC[C@H]1C=C[C@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O4S/c1-18-15-12(6-5-11-19-15)9-10-14(15)20(16,17)13-7-3-2-4-8-13/h2-4,7-10,12,14H,5-6,11H2,1H3/t12-,14+,15-/m0/s1
InChIKeyWNKIDMBAUZQBQX-CFVMTHIKSA-N
MW294.37 g/mol
LogP2.17
Rot. Bonds3

About (4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran

(4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran (PubChem CID 139121020) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is (4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran.

Molecular Properties

Compound Name(4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran
PubChem CID139121020
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name(4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran
SMILESCO[C@]12OCCC[C@H]1C=C[C@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O4S/c1-18-15-12(6-5-11-19-15)9-10-14(15)20(16,17)13-7-3-2-4-8-13/h2-4,7-10,12,14H,5-6,11H2,1H3/t12-,14+,15-/m0/s1
InChIKeyWNKIDMBAUZQBQX-CFVMTHIKSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran with MolForge

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
(2S,3R,3aS,7aS)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11371556
(2S,3S,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11450958
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
2H-Pyran, 2-[1,1-dimethyl-3-(phenylsulfonyl)propoxy]tetrahydro-
CID 11045209
(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane
CID 10753455
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane
CID 10951812
(2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11348684
(4R,6R)-4-(benzenesulfinyl)-6-methyl-1,10-dioxaspiro[4.5]decane
CID 13924998

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran?
The IUPAC name of (4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran (CID 139121020) is (4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran.
What is the SMILES notation for (4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran?
The canonical SMILES for (4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran is CO[C@]12OCCC[C@H]1C=C[C@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of (4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran?
The InChIKey is WNKIDMBAUZQBQX-CFVMTHIKSA-N. The full InChI is InChI=1S/C15H18O4S/c1-18-15-12(6-5-11-19-15)9-10-14(15)20(16,17)13-7-3-2-4-8-13/h2-4,7-10,12,14H,5-6,11H2,1H3/t12-,14+,15-/m0/s1.
What are the key properties of (4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran?
(4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran has a molecular weight of 294.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran is sourced from PubChem (CID 139121020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).