(1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol

C9H12O2 — CID 10582954

IUPAC(1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol
SMILESC=CCC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O2/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,8-11H,1,4H2/t8-,9+/m0/s1
InChIKeyVUGDXOGOJNHFMN-DTWKUNHWSA-N
MW152.19 g/mol
LogP0.78
Rot. Bonds2

About (1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol

(1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol (PubChem CID 10582954) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol
PubChem CID10582954
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol
SMILESC=CCC1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O2/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,8-11H,1,4H2/t8-,9+/m0/s1
InChIKeyVUGDXOGOJNHFMN-DTWKUNHWSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol (CID 10582954) is (1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol is C=CCC1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is VUGDXOGOJNHFMN-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,8-11H,1,4H2/t8-,9+/m0/s1.
What are the key properties of (1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 152.19 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 10582954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).