(1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile

C8H7NO2 — CID 129322377

IUPAC(1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile
SMILESN#C[C@]12[C@@H]3[C@H]1[C@H](O)[C@@H]1O[C@@H]1[C@H]32
InChIInChI=1S/C8H7NO2/c9-1-8-2-3(8)5(10)7-6(11-7)4(2)8/h2-7,10H/t2-,3+,4+,5+,6-,7+,8+/m1/s1
InChIKeyMGINSDVEQQDQFH-GQEKDOMVSA-N
MW149.15 g/mol
LogP-0.49
Rot. Bonds

About (1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile

(1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile (PubChem CID 129322377) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is (1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile
PubChem CID129322377
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name(1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile
SMILESN#C[C@]12[C@@H]3[C@H]1[C@H](O)[C@@H]1O[C@@H]1[C@H]32
InChIInChI=1S/C8H7NO2/c9-1-8-2-3(8)5(10)7-6(11-7)4(2)8/h2-7,10H/t2-,3+,4+,5+,6-,7+,8+/m1/s1
InChIKeyMGINSDVEQQDQFH-GQEKDOMVSA-N
XLogP-0.49
TPSA56.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.49
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile?
The IUPAC name of (1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile (CID 129322377) is (1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile.
What is the SMILES notation for (1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile?
The canonical SMILES for (1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile is N#C[C@]12[C@@H]3[C@H]1[C@H](O)[C@@H]1O[C@@H]1[C@H]32.
What is the InChIKey of (1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile?
The InChIKey is MGINSDVEQQDQFH-GQEKDOMVSA-N. The full InChI is InChI=1S/C8H7NO2/c9-1-8-2-3(8)5(10)7-6(11-7)4(2)8/h2-7,10H/t2-,3+,4+,5+,6-,7+,8+/m1/s1.
What are the key properties of (1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile?
(1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile has a molecular weight of 149.15 g/mol, XLogP of -0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,5R,6S,7S)-6-hydroxy-8-oxatetracyclo[5.1.0.02,4.03,5]octane-3-carbonitrile is sourced from PubChem (CID 129322377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).