2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid

C9H14O5 — CID 174916028

IUPAC2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid
SMILESO=C(O)CC1C(O)C2CC1C(O)C2O
InChIInChI=1S/C9H14O5/c10-6(11)2-4-3-1-5(7(4)12)9(14)8(3)13/h3-5,7-9,12-14H,1-2H2,(H,10,11)
InChIKeyNVSRCLRNBJTWSI-UHFFFAOYSA-N
MW202.21 g/mol
LogP-1.19
Rot. Bonds2

About 2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid

2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid (PubChem CID 174916028) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid.

Molecular Properties

Compound Name2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid
PubChem CID174916028
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid
SMILESO=C(O)CC1C(O)C2CC1C(O)C2O
InChIInChI=1S/C9H14O5/c10-6(11)2-4-3-1-5(7(4)12)9(14)8(3)13/h3-5,7-9,12-14H,1-2H2,(H,10,11)
InChIKeyNVSRCLRNBJTWSI-UHFFFAOYSA-N
XLogP-1.19
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid?
The IUPAC name of 2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid (CID 174916028) is 2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid.
What is the SMILES notation for 2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid?
The canonical SMILES for 2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid is O=C(O)CC1C(O)C2CC1C(O)C2O.
What is the InChIKey of 2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid?
The InChIKey is NVSRCLRNBJTWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c10-6(11)2-4-3-1-5(7(4)12)9(14)8(3)13/h3-5,7-9,12-14H,1-2H2,(H,10,11).
What are the key properties of 2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid?
2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid has a molecular weight of 202.21 g/mol, XLogP of -1.19, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid is sourced from PubChem (CID 174916028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).