1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)-7-methyloctan-2-ol

C23H36O4S — CID 22803712

IUPAC1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)-7-methyloctan-2-ol
SMILESCOC1C[C@H]2C(C(C(O)CCCCC(C)C)S(=O)c3ccccc3)CC[C@H]2O1
InChIInChI=1S/C23H36O4S/c1-16(2)9-7-8-12-20(24)23(28(25)17-10-5-4-6-11-17)18-13-14-21-19(18)15-22(26-3)27-21/h4-6,10-11,16,18-24H,7-9,12-15H2,1-3H3/t18?,19-,20?,21+,22?,23?,28?/m0/s1
InChIKeyTXMKYWARDJOIGN-IUIIIWHOSA-N
MW408.60 g/mol
LogP4.53
Rot. Bonds10

About 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)-7-methyloctan-2-ol

1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)-7-methyloctan-2-ol (PubChem CID 22803712) has the molecular formula C23H36O4S and a molecular weight of 408.60 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)-7-methyloctan-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)-7-methyloctan-2-ol
PubChem CID22803712
Molecular FormulaC23H36O4S
Molecular Weight408.60 g/mol
Exact Mass408.23
IUPAC Name1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)-7-methyloctan-2-ol
SMILESCOC1C[C@H]2C(C(C(O)CCCCC(C)C)S(=O)c3ccccc3)CC[C@H]2O1
InChIInChI=1S/C23H36O4S/c1-16(2)9-7-8-12-20(24)23(28(25)17-10-5-4-6-11-17)18-13-14-21-19(18)15-22(26-3)27-21/h4-6,10-11,16,18-24H,7-9,12-15H2,1-3H3/t18?,19-,20?,21+,22?,23?,28?/m0/s1
InChIKeyTXMKYWARDJOIGN-IUIIIWHOSA-N
XLogP4.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.60
LogP ≤ 54.53
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)-7-methyloctan-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)-7-methyloctan-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)-7-methyloctan-2-ol (CID 22803712) is 1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)-7-methyloctan-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)-7-methyloctan-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)-7-methyloctan-2-ol is COC1C[C@H]2C(C(C(O)CCCCC(C)C)S(=O)c3ccccc3)CC[C@H]2O1.
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)-7-methyloctan-2-ol?
The InChIKey is TXMKYWARDJOIGN-IUIIIWHOSA-N. The full InChI is InChI=1S/C23H36O4S/c1-16(2)9-7-8-12-20(24)23(28(25)17-10-5-4-6-11-17)18-13-14-21-19(18)15-22(26-3)27-21/h4-6,10-11,16,18-24H,7-9,12-15H2,1-3H3/t18?,19-,20?,21+,22?,23?,28?/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)-7-methyloctan-2-ol?
1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)-7-methyloctan-2-ol has a molecular weight of 408.60 g/mol, XLogP of 4.53, 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)-7-methyloctan-2-ol is sourced from PubChem (CID 22803712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).