(1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one

C10H16O3 — CID 11506573

IUPAC(1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC1(C)[C@@H]2CC[C@H](CO)[C@H]1C(=O)O2
InChIInChI=1S/C10H16O3/c1-10(2)7-4-3-6(5-11)8(10)9(12)13-7/h6-8,11H,3-5H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyGITMIFIABDUTJA-CSMHCCOUSA-N
MW184.23 g/mol
LogP0.96
Rot. Bonds1

About (1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one

(1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 11506573) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID11506573
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC1(C)[C@@H]2CC[C@H](CO)[C@H]1C(=O)O2
InChIInChI=1S/C10H16O3/c1-10(2)7-4-3-6(5-11)8(10)9(12)13-7/h6-8,11H,3-5H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyGITMIFIABDUTJA-CSMHCCOUSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one (CID 11506573) is (1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one is CC1(C)[C@@H]2CC[C@H](CO)[C@H]1C(=O)O2.
What is the InChIKey of (1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is GITMIFIABDUTJA-CSMHCCOUSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2)7-4-3-6(5-11)8(10)9(12)13-7/h6-8,11H,3-5H2,1-2H3/t6-,7+,8+/m1/s1.
What are the key properties of (1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one?
(1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 184.23 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-2-(hydroxymethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 11506573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).