(1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol

C7H10O2 — CID 10034638

IUPAC(1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESC[C@]1(O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C7H10O2/c1-7(8)4-5-2-3-6(7)9-5/h2-3,5-6,8H,4H2,1H3/t5-,6+,7+/m1/s1
InChIKeyKEBUMDDAUPMFRZ-VQVTYTSYSA-N
MW126.15 g/mol
LogP0.46
Rot. Bonds

About (1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol

(1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 10034638) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name(1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
PubChem CID10034638
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESC[C@]1(O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C7H10O2/c1-7(8)4-5-2-3-6(7)9-5/h2-3,5-6,8H,4H2,1H3/t5-,6+,7+/m1/s1
InChIKeyKEBUMDDAUPMFRZ-VQVTYTSYSA-N
XLogP0.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Penicillar E
CID 139586334
(1R,2R,3S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 11557285
7-Oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 349712
5,6-Dimethoxy methyl-7-oxanorbornene
CID 68965355
(2S,3S,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
CID 58231563
(2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
CID 58231573
(2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
CID 58231577
(1S,2R,4S)-2-ethenyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 14661575
[(1S,2S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 101628988
(2R,3S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 133633629
(1S,2S,4R)-3,3-difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 11252313
3,3-Difluoro-2-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 72770335

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of (1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol (CID 10034638) is (1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for (1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for (1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol is C[C@]1(O)C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is KEBUMDDAUPMFRZ-VQVTYTSYSA-N. The full InChI is InChI=1S/C7H10O2/c1-7(8)4-5-2-3-6(7)9-5/h2-3,5-6,8H,4H2,1H3/t5-,6+,7+/m1/s1.
What are the key properties of (1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
(1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 126.15 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 10034638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).