7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

C23H40O5S — CID 54070264

IUPAC7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@H](CCCCS(=O)(=O)C2CCCCC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H40O5S/c24-23(25)14-7-2-1-6-12-19-20(22-16-15-21(19)28-22)13-8-9-17-29(26,27)18-10-4-3-5-11-18/h18-22H,1-17H2,(H,24,25)/t19-,20+,21-,22+/m1/s1
InChIKeyMFYBSZYGZTWFRA-MBDNFAEBSA-N
MW428.64 g/mol
LogP5.12
Rot. Bonds13

About 7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 54070264) has the molecular formula C23H40O5S and a molecular weight of 428.64 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID54070264
Molecular FormulaC23H40O5S
Molecular Weight428.64 g/mol
Exact Mass428.26
IUPAC Name7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@H](CCCCS(=O)(=O)C2CCCCC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H40O5S/c24-23(25)14-7-2-1-6-12-19-20(22-16-15-21(19)28-22)13-8-9-17-29(26,27)18-10-4-3-5-11-18/h18-22H,1-17H2,(H,24,25)/t19-,20+,21-,22+/m1/s1
InChIKeyMFYBSZYGZTWFRA-MBDNFAEBSA-N
XLogP5.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 54070264) is 7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@H](CCCCS(=O)(=O)C2CCCCC2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is MFYBSZYGZTWFRA-MBDNFAEBSA-N. The full InChI is InChI=1S/C23H40O5S/c24-23(25)14-7-2-1-6-12-19-20(22-16-15-21(19)28-22)13-8-9-17-29(26,27)18-10-4-3-5-11-18/h18-22H,1-17H2,(H,24,25)/t19-,20+,21-,22+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 428.64 g/mol, XLogP of 5.12, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 54070264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).