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

C17H30O4S — CID 18604126

IUPAC7-[(1R,2R,3S,4S)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@H](CCSCCO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C17H30O4S/c18-10-12-22-11-9-14-13(15-7-8-16(14)21-15)5-3-1-2-4-6-17(19)20/h13-16,18H,1-12H2,(H,19,20)/t13-,14+,15-,16+/m1/s1
InChIKeyVRSGQDYDAACYDO-QXSJWSMHSA-N
MW330.49 g/mol
LogP3.32
Rot. Bonds12

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

7-[(1R,2R,3S,4S)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 18604126) has the molecular formula C17H30O4S and a molecular weight of 330.49 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID18604126
Molecular FormulaC17H30O4S
Molecular Weight330.49 g/mol
Exact Mass330.19
IUPAC Name7-[(1R,2R,3S,4S)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@H](CCSCCO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C17H30O4S/c18-10-12-22-11-9-14-13(15-7-8-16(14)21-15)5-3-1-2-4-6-17(19)20/h13-16,18H,1-12H2,(H,19,20)/t13-,14+,15-,16+/m1/s1
InChIKeyVRSGQDYDAACYDO-QXSJWSMHSA-N
XLogP3.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
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-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 18604126) is 7-[(1R,2R,3S,4S)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@H](CCSCCO)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is VRSGQDYDAACYDO-QXSJWSMHSA-N. The full InChI is InChI=1S/C17H30O4S/c18-10-12-22-11-9-14-13(15-7-8-16(14)21-15)5-3-1-2-4-6-17(19)20/h13-16,18H,1-12H2,(H,19,20)/t13-,14+,15-,16+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1R,2R,3S,4S)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 330.49 g/mol, XLogP of 3.32, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 18604126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).