(2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol

C10H18O2 — CID 12931523

IUPAC(2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol
SMILESC[C@H](CO)[C@@H]1CC[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C10H18O2/c1-7(6-11)8-3-4-10(2)9(5-8)12-10/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-,10+/m1/s1
InChIKeyFQKBXUIUPLTAFM-KYXWUPHJSA-N
MW170.25 g/mol
LogP1.57
Rot. Bonds2

About (2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol

(2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol (PubChem CID 12931523) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol
PubChem CID12931523
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol
SMILESC[C@H](CO)[C@@H]1CC[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C10H18O2/c1-7(6-11)8-3-4-10(2)9(5-8)12-10/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-,10+/m1/s1
InChIKeyFQKBXUIUPLTAFM-KYXWUPHJSA-N
XLogP1.57
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol (CID 12931523) is (2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol is C[C@H](CO)[C@@H]1CC[C@]2(C)O[C@@H]2C1.
What is the InChIKey of (2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol?
The InChIKey is FQKBXUIUPLTAFM-KYXWUPHJSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(6-11)8-3-4-10(2)9(5-8)12-10/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-,10+/m1/s1.
What are the key properties of (2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol?
(2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol has a molecular weight of 170.25 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]propan-1-ol is sourced from PubChem (CID 12931523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).