(1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde

C12H12O2 — CID 135080169

IUPAC(1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde
SMILESO=C[C@]12COC[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C12H12O2/c13-7-12-8-14-6-10(12)11(12)9-4-2-1-3-5-9/h1-5,7,10-11H,6,8H2/t10-,11-,12-/m0/s1
InChIKeyUIDLRRKJYRZSEG-SRVKXCTJSA-N
MW188.23 g/mol
LogP1.62
Rot. Bonds2

About (1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde

(1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde (PubChem CID 135080169) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde
PubChem CID135080169
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde
SMILESO=C[C@]12COC[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C12H12O2/c13-7-12-8-14-6-10(12)11(12)9-4-2-1-3-5-9/h1-5,7,10-11H,6,8H2/t10-,11-,12-/m0/s1
InChIKeyUIDLRRKJYRZSEG-SRVKXCTJSA-N
XLogP1.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde
CID 135068729
1-amino-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 15687539
(3R)-3-phenyloxolane-3-carbaldehyde
CID 98041318
(3S,3aS,6S)-3a-fluoro-3,6-diphenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan
CID 122232525
(3R,3aR,6R,6aR)-3a-methyl-3,6-diphenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan
CID 11492874
2,4,4-trimethyl-3-phenyloxolane
CID 78139308
(2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile
CID 101179609
2-phenyl-1,3-dioxolane-2-carbaldehyde
CID 11686994
5-phenyl-1,3,2-dioxathiane 2,2-dioxide
CID 54003491
(4S)-4-phenyloxolane-2,3-dione
CID 129383036
(1S,5R,6S)-1-benzoyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 122391970
2-phenyloxirane
CID 7276

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
The IUPAC name of (1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde (CID 135080169) is (1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde.
What is the SMILES notation for (1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
The canonical SMILES for (1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde is O=C[C@]12COC[C@H]1[C@@H]2c1ccccc1.
What is the InChIKey of (1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
The InChIKey is UIDLRRKJYRZSEG-SRVKXCTJSA-N. The full InChI is InChI=1S/C12H12O2/c13-7-12-8-14-6-10(12)11(12)9-4-2-1-3-5-9/h1-5,7,10-11H,6,8H2/t10-,11-,12-/m0/s1.
What are the key properties of (1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
(1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde has a molecular weight of 188.23 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde is sourced from PubChem (CID 135080169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).