(1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

C17H18O3 — CID 140674802

IUPAC(1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1(C)[C@@H]2C[C@H]1C(C=Cc1ccc(O)c(O)c1)=CC2=O
InChIInChI=1S/C17H18O3/c1-17(2)12-9-13(17)15(19)8-11(12)5-3-10-4-6-14(18)16(20)7-10/h3-8,12-13,18,20H,9H2,1-2H3/t12-,13+/m0/s1
InChIKeyYNGFLSBWLRHNBO-QWHCGFSZSA-N
MW270.33 g/mol
LogP3.28
Rot. Bonds2

About (1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

(1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one (PubChem CID 140674802) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is (1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
PubChem CID140674802
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name(1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1(C)[C@@H]2C[C@H]1C(C=Cc1ccc(O)c(O)c1)=CC2=O
InChIInChI=1S/C17H18O3/c1-17(2)12-9-13(17)15(19)8-11(12)5-3-10-4-6-14(18)16(20)7-10/h3-8,12-13,18,20H,9H2,1-2H3/t12-,13+/m0/s1
InChIKeyYNGFLSBWLRHNBO-QWHCGFSZSA-N
XLogP3.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of (1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one (CID 140674802) is (1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for (1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for (1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one is CC1(C)[C@@H]2C[C@H]1C(C=Cc1ccc(O)c(O)c1)=CC2=O.
What is the InChIKey of (1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is YNGFLSBWLRHNBO-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H18O3/c1-17(2)12-9-13(17)15(19)8-11(12)5-3-10-4-6-14(18)16(20)7-10/h3-8,12-13,18,20H,9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
(1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one has a molecular weight of 270.33 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 140674802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).