(1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one

C18H20O3 — CID 58070878

IUPAC(1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(O)cc(C)c1C1=C(O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C18H20O3/c1-8-5-12(19)6-9(2)13(8)16-17(20)14-10-3-4-11(7-10)15(14)18(16)21/h5-6,10-11,14-15,19-20H,3-4,7H2,1-2H3/t10-,11+,14+,15-/m1/s1
InChIKeyVCPAMAZIPSTEHK-FDRIWYBQSA-N
MW284.35 g/mol
LogP3.52
Rot. Bonds1

About (1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one

(1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 58070878) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is (1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID58070878
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name(1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(O)cc(C)c1C1=C(O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C18H20O3/c1-8-5-12(19)6-9(2)13(8)16-17(20)14-10-3-4-11(7-10)15(14)18(16)21/h5-6,10-11,14-15,19-20H,3-4,7H2,1-2H3/t10-,11+,14+,15-/m1/s1
InChIKeyVCPAMAZIPSTEHK-FDRIWYBQSA-N
XLogP3.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one (CID 58070878) is (1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one is Cc1cc(O)cc(C)c1C1=C(O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O.
What is the InChIKey of (1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is VCPAMAZIPSTEHK-FDRIWYBQSA-N. The full InChI is InChI=1S/C18H20O3/c1-8-5-12(19)6-9(2)13(8)16-17(20)14-10-3-4-11(7-10)15(14)18(16)21/h5-6,10-11,14-15,19-20H,3-4,7H2,1-2H3/t10-,11+,14+,15-/m1/s1.
What are the key properties of (1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one?
(1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 284.35 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-5-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)tricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 58070878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).