1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

C11H18O3 — CID 131176479

IUPAC1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)C1[C@@H]2C[C@@H](C(O)C2O)C1(C)C
InChIInChI=1S/C11H18O3/c1-5(12)8-6-4-7(11(8,2)3)10(14)9(6)13/h6-10,13-14H,4H2,1-3H3/t6-,7-,8?,9?,10?/m0/s1
InChIKeyRPBHKCJTYQDIMH-JXSKLUPZSA-N
MW198.26 g/mol
LogP0.59
Rot. Bonds1

About 1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 131176479) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID131176479
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)C1[C@@H]2C[C@@H](C(O)C2O)C1(C)C
InChIInChI=1S/C11H18O3/c1-5(12)8-6-4-7(11(8,2)3)10(14)9(6)13/h6-10,13-14H,4H2,1-3H3/t6-,7-,8?,9?,10?/m0/s1
InChIKeyRPBHKCJTYQDIMH-JXSKLUPZSA-N
XLogP0.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (CID 131176479) is 1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is CC(=O)C1[C@@H]2C[C@@H](C(O)C2O)C1(C)C.
What is the InChIKey of 1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is RPBHKCJTYQDIMH-JXSKLUPZSA-N. The full InChI is InChI=1S/C11H18O3/c1-5(12)8-6-4-7(11(8,2)3)10(14)9(6)13/h6-10,13-14H,4H2,1-3H3/t6-,7-,8?,9?,10?/m0/s1.
What are the key properties of 1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 198.26 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-5,6-dihydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 131176479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).