4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol

C19H24O2 — CID 122398303

IUPAC4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol
SMILESC=CCc1cc(O)c(O)cc1CC1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C19H24O2/c1-4-5-12-9-17(20)18(21)10-14(12)8-13-6-7-15-11-16(13)19(15,2)3/h4,6,9-10,15-16,20-21H,1,5,7-8,11H2,2-3H3/t15-,16-/m1/s1
InChIKeyMLPSFQKBDFGJAF-HZPDHXFCSA-N
MW284.40 g/mol
LogP4.36
Rot. Bonds4

About 4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol

4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol (PubChem CID 122398303) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol.

Molecular Properties

Compound Name4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol
PubChem CID122398303
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol
SMILESC=CCc1cc(O)c(O)cc1CC1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C19H24O2/c1-4-5-12-9-17(20)18(21)10-14(12)8-13-6-7-15-11-16(13)19(15,2)3/h4,6,9-10,15-16,20-21H,1,5,7-8,11H2,2-3H3/t15-,16-/m1/s1
InChIKeyMLPSFQKBDFGJAF-HZPDHXFCSA-N
XLogP4.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol?
The IUPAC name of 4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol (CID 122398303) is 4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol.
What is the SMILES notation for 4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol?
The canonical SMILES for 4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol is C=CCc1cc(O)c(O)cc1CC1=CC[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of 4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol?
The InChIKey is MLPSFQKBDFGJAF-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H24O2/c1-4-5-12-9-17(20)18(21)10-14(12)8-13-6-7-15-11-16(13)19(15,2)3/h4,6,9-10,15-16,20-21H,1,5,7-8,11H2,2-3H3/t15-,16-/m1/s1.
What are the key properties of 4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol?
4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol has a molecular weight of 284.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5-prop-2-enylbenzene-1,2-diol is sourced from PubChem (CID 122398303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).