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

C22H34O5S — CID 22803715

IUPAC(3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESCCCCCCC(O)C(C1C(O)C[C@H]2OC(OC)C[C@@H]12)S(=O)c1ccccc1
InChIInChI=1S/C22H34O5S/c1-3-4-5-9-12-17(23)22(28(25)15-10-7-6-8-11-15)21-16-13-20(26-2)27-19(16)14-18(21)24/h6-8,10-11,16-24H,3-5,9,12-14H2,1-2H3/t16-,17?,18?,19-,20?,21?,22?,28?/m1/s1
InChIKeyAJNBEKKSDRTRJS-CCQARPBYSA-N
MW410.58 g/mol
LogP3.25
Rot. Bonds10

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

(3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (PubChem CID 22803715) has the molecular formula C22H34O5S and a molecular weight of 410.58 g/mol. Its IUPAC name is (3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
PubChem CID22803715
Molecular FormulaC22H34O5S
Molecular Weight410.58 g/mol
Exact Mass410.21
IUPAC Name(3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESCCCCCCC(O)C(C1C(O)C[C@H]2OC(OC)C[C@@H]12)S(=O)c1ccccc1
InChIInChI=1S/C22H34O5S/c1-3-4-5-9-12-17(23)22(28(25)15-10-7-6-8-11-15)21-16-13-20(26-2)27-19(16)14-18(21)24/h6-8,10-11,16-24H,3-5,9,12-14H2,1-2H3/t16-,17?,18?,19-,20?,21?,22?,28?/m1/s1
InChIKeyAJNBEKKSDRTRJS-CCQARPBYSA-N
XLogP3.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The IUPAC name of (3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (CID 22803715) is (3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.
What is the SMILES notation for (3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The canonical SMILES for (3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is CCCCCCC(O)C(C1C(O)C[C@H]2OC(OC)C[C@@H]12)S(=O)c1ccccc1.
What is the InChIKey of (3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The InChIKey is AJNBEKKSDRTRJS-CCQARPBYSA-N. The full InChI is InChI=1S/C22H34O5S/c1-3-4-5-9-12-17(23)22(28(25)15-10-7-6-8-11-15)21-16-13-20(26-2)27-19(16)14-18(21)24/h6-8,10-11,16-24H,3-5,9,12-14H2,1-2H3/t16-,17?,18?,19-,20?,21?,22?,28?/m1/s1.
What are the key properties of (3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
(3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol has a molecular weight of 410.58 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is sourced from PubChem (CID 22803715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).