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

C22H34O4S — CID 22803714

IUPAC1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)octan-2-ol
SMILESCCCCCCC(O)C(C1CC[C@H]2OC(OC)C[C@@H]12)S(=O)c1ccccc1
InChIInChI=1S/C22H34O4S/c1-3-4-5-9-12-19(23)22(27(24)16-10-7-6-8-11-16)17-13-14-20-18(17)15-21(25-2)26-20/h6-8,10-11,17-23H,3-5,9,12-15H2,1-2H3/t17?,18-,19?,20+,21?,22?,27?/m0/s1
InChIKeyIMVACZWSFQDARF-RCLUBBJBSA-N
MW394.58 g/mol
LogP4.28
Rot. Bonds10

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

1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)octan-2-ol (PubChem CID 22803714) has the molecular formula C22H34O4S and a molecular weight of 394.58 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)octan-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)octan-2-ol
PubChem CID22803714
Molecular FormulaC22H34O4S
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Name1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)octan-2-ol
SMILESCCCCCCC(O)C(C1CC[C@H]2OC(OC)C[C@@H]12)S(=O)c1ccccc1
InChIInChI=1S/C22H34O4S/c1-3-4-5-9-12-19(23)22(27(24)16-10-7-6-8-11-16)17-13-14-20-18(17)15-21(25-2)26-20/h6-8,10-11,17-23H,3-5,9,12-15H2,1-2H3/t17?,18-,19?,20+,21?,22?,27?/m0/s1
InChIKeyIMVACZWSFQDARF-RCLUBBJBSA-N
XLogP4.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)octan-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)octan-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)octan-2-ol (CID 22803714) is 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)octan-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)octan-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)octan-2-ol is CCCCCCC(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)octan-2-ol?
The InChIKey is IMVACZWSFQDARF-RCLUBBJBSA-N. The full InChI is InChI=1S/C22H34O4S/c1-3-4-5-9-12-19(23)22(27(24)16-10-7-6-8-11-16)17-13-14-20-18(17)15-21(25-2)26-20/h6-8,10-11,17-23H,3-5,9,12-15H2,1-2H3/t17?,18-,19?,20+,21?,22?,27?/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)octan-2-ol?
1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)octan-2-ol has a molecular weight of 394.58 g/mol, XLogP of 4.28, 10 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)octan-2-ol is sourced from PubChem (CID 22803714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).