(1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one

C10H16O3 — CID 11499329

IUPAC(1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC1(C)[C@@H]2CC[C@](C)(O)[C@H]1C(=O)O2
InChIInChI=1S/C10H16O3/c1-9(2)6-4-5-10(3,12)7(9)8(11)13-6/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m0/s1
InChIKeyCZWJTDCPTNTOPC-BYULHYEWSA-N
MW184.23 g/mol
LogP1.10
Rot. Bonds

About (1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one

(1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 11499329) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID11499329
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC1(C)[C@@H]2CC[C@](C)(O)[C@H]1C(=O)O2
InChIInChI=1S/C10H16O3/c1-9(2)6-4-5-10(3,12)7(9)8(11)13-6/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m0/s1
InChIKeyCZWJTDCPTNTOPC-BYULHYEWSA-N
XLogP1.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one (CID 11499329) is (1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one is CC1(C)[C@@H]2CC[C@](C)(O)[C@H]1C(=O)O2.
What is the InChIKey of (1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is CZWJTDCPTNTOPC-BYULHYEWSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(2)6-4-5-10(3,12)7(9)8(11)13-6/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m0/s1.
What are the key properties of (1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one?
(1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 184.23 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 11499329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).