(1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one

C9H14O2 — CID 13213099

IUPAC(1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one
SMILESO=C1[C@@H]2CCC[C@H]1[C@H](CO)C2
InChIInChI=1S/C9H14O2/c10-5-7-4-6-2-1-3-8(7)9(6)11/h6-8,10H,1-5H2/t6-,7+,8+/m1/s1
InChIKeyQBZNWPRCBFLVSQ-CSMHCCOUSA-N
MW154.21 g/mol
LogP0.98
Rot. Bonds1

About (1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one

(1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one (PubChem CID 13213099) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name(1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one
PubChem CID13213099
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one
SMILESO=C1[C@@H]2CCC[C@H]1[C@H](CO)C2
InChIInChI=1S/C9H14O2/c10-5-7-4-6-2-1-3-8(7)9(6)11/h6-8,10H,1-5H2/t6-,7+,8+/m1/s1
InChIKeyQBZNWPRCBFLVSQ-CSMHCCOUSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one?
The IUPAC name of (1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one (CID 13213099) is (1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one.
What is the SMILES notation for (1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one?
The canonical SMILES for (1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one is O=C1[C@@H]2CCC[C@H]1[C@H](CO)C2.
What is the InChIKey of (1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one?
The InChIKey is QBZNWPRCBFLVSQ-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H14O2/c10-5-7-4-6-2-1-3-8(7)9(6)11/h6-8,10H,1-5H2/t6-,7+,8+/m1/s1.
What are the key properties of (1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one?
(1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one has a molecular weight of 154.21 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-6-(hydroxymethyl)bicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 13213099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).