1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol

C9H14O4 — CID 154498857

IUPAC1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol
SMILESOCC12CCC(CO)(C1)C(O)=C2O
InChIInChI=1S/C9H14O4/c10-4-8-1-2-9(3-8,5-11)7(13)6(8)12/h10-13H,1-5H2
InChIKeyQNITVHBMMYEDQN-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.47
Rot. Bonds2

About 1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol

1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol (PubChem CID 154498857) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol.

Molecular Properties

Compound Name1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol
PubChem CID154498857
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol
SMILESOCC12CCC(CO)(C1)C(O)=C2O
InChIInChI=1S/C9H14O4/c10-4-8-1-2-9(3-8,5-11)7(13)6(8)12/h10-13H,1-5H2
InChIKeyQNITVHBMMYEDQN-UHFFFAOYSA-N
XLogP0.47
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol?
The IUPAC name of 1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol (CID 154498857) is 1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol.
What is the SMILES notation for 1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol?
The canonical SMILES for 1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol is OCC12CCC(CO)(C1)C(O)=C2O.
What is the InChIKey of 1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol?
The InChIKey is QNITVHBMMYEDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c10-4-8-1-2-9(3-8,5-11)7(13)6(8)12/h10-13H,1-5H2.
What are the key properties of 1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol?
1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol has a molecular weight of 186.21 g/mol, XLogP of 0.47, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(hydroxymethyl)bicyclo[2.2.1]hept-2-ene-2,3-diol is sourced from PubChem (CID 154498857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).