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

C23H42O3S2 — CID 18600551

IUPAC7-[(1R,2R,3S,4S)-3-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCCCCSCCCSCC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H42O3S2/c1-2-3-8-15-27-16-9-17-28-18-14-20-19(21-12-13-22(20)26-21)10-6-4-5-7-11-23(24)25/h19-22H,2-18H2,1H3,(H,24,25)/t19-,20+,21-,22+/m1/s1
InChIKeyDEFJXPGVYMMJHV-MBDNFAEBSA-N
MW430.72 g/mol
LogP6.64
Rot. Bonds18

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

7-[(1R,2R,3S,4S)-3-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 18600551) has the molecular formula C23H42O3S2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID18600551
Molecular FormulaC23H42O3S2
Molecular Weight430.72 g/mol
Exact Mass430.26
IUPAC Name7-[(1R,2R,3S,4S)-3-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCCCCSCCCSCC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H42O3S2/c1-2-3-8-15-27-16-9-17-28-18-14-20-19(21-12-13-22(20)26-21)10-6-4-5-7-11-23(24)25/h19-22H,2-18H2,1H3,(H,24,25)/t19-,20+,21-,22+/m1/s1
InChIKeyDEFJXPGVYMMJHV-MBDNFAEBSA-N
XLogP6.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 56.64
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-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 18600551) is 7-[(1R,2R,3S,4S)-3-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is CCCCCSCCCSCC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is DEFJXPGVYMMJHV-MBDNFAEBSA-N. The full InChI is InChI=1S/C23H42O3S2/c1-2-3-8-15-27-16-9-17-28-18-14-20-19(21-12-13-22(20)26-21)10-6-4-5-7-11-23(24)25/h19-22H,2-18H2,1H3,(H,24,25)/t19-,20+,21-,22+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1R,2R,3S,4S)-3-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 430.72 g/mol, XLogP of 6.64, 18 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-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 18600551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).