1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol

C18H26O4S — CID 22803713

IUPAC1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol
SMILESCCC(O)C(C1CC[C@H]2OC(OC)C[C@@H]12)S(=O)c1ccccc1
InChIInChI=1S/C18H26O4S/c1-3-15(19)18(23(20)12-7-5-4-6-8-12)13-9-10-16-14(13)11-17(21-2)22-16/h4-8,13-19H,3,9-11H2,1-2H3/t13?,14-,15?,16+,17?,18?,23?/m0/s1
InChIKeyFLIDHCNLHDVEMP-HYACGJCQSA-N
MW338.47 g/mol
LogP2.72
Rot. Bonds6

About 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol

1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol (PubChem CID 22803713) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol
PubChem CID22803713
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol
SMILESCCC(O)C(C1CC[C@H]2OC(OC)C[C@@H]12)S(=O)c1ccccc1
InChIInChI=1S/C18H26O4S/c1-3-15(19)18(23(20)12-7-5-4-6-8-12)13-9-10-16-14(13)11-17(21-2)22-16/h4-8,13-19H,3,9-11H2,1-2H3/t13?,14-,15?,16+,17?,18?,23?/m0/s1
InChIKeyFLIDHCNLHDVEMP-HYACGJCQSA-N
XLogP2.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol?
The IUPAC name of 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol (CID 22803713) is 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol.
What is the SMILES notation for 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol?
The canonical SMILES for 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol is CCC(O)C(C1CC[C@H]2OC(OC)C[C@@H]12)S(=O)c1ccccc1.
What is the InChIKey of 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol?
The InChIKey is FLIDHCNLHDVEMP-HYACGJCQSA-N. The full InChI is InChI=1S/C18H26O4S/c1-3-15(19)18(23(20)12-7-5-4-6-8-12)13-9-10-16-14(13)11-17(21-2)22-16/h4-8,13-19H,3,9-11H2,1-2H3/t13?,14-,15?,16+,17?,18?,23?/m0/s1.
What are the key properties of 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol?
1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol has a molecular weight of 338.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol is sourced from PubChem (CID 22803713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).