(1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol

C6H8O3 — CID 175687053

IUPAC(1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol
SMILESO[C@H]1C[C@@H]2O[C@H]1C1O[C@H]12
InChIInChI=1S/C6H8O3/c7-2-1-3-5-6(9-5)4(2)8-3/h2-7H,1H2/t2-,3-,4+,5-,6?/m0/s1
InChIKeyIPOHSFJJWBZUMO-ZZWDRFIYSA-N
MW128.13 g/mol
LogP-0.71
Rot. Bonds

About (1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol

(1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol (PubChem CID 175687053) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol.

Molecular Properties

Compound Name(1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol
PubChem CID175687053
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol
SMILESO[C@H]1C[C@@H]2O[C@H]1C1O[C@H]12
InChIInChI=1S/C6H8O3/c7-2-1-3-5-6(9-5)4(2)8-3/h2-7H,1H2/t2-,3-,4+,5-,6?/m0/s1
InChIKeyIPOHSFJJWBZUMO-ZZWDRFIYSA-N
XLogP-0.71
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol?
The IUPAC name of (1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol (CID 175687053) is (1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol.
What is the SMILES notation for (1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol?
The canonical SMILES for (1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol is O[C@H]1C[C@@H]2O[C@H]1C1O[C@H]12.
What is the InChIKey of (1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol?
The InChIKey is IPOHSFJJWBZUMO-ZZWDRFIYSA-N. The full InChI is InChI=1S/C6H8O3/c7-2-1-3-5-6(9-5)4(2)8-3/h2-7H,1H2/t2-,3-,4+,5-,6?/m0/s1.
What are the key properties of (1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol?
(1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol has a molecular weight of 128.13 g/mol, XLogP of -0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol is sourced from PubChem (CID 175687053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).