(1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde

C17H18O — CID 101359434

IUPAC(1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde
SMILESO=C[C@H]1[C@@H]2CCCCC[C@]12C#Cc1ccccc1
InChIInChI=1S/C17H18O/c18-13-16-15-9-5-2-6-11-17(15,16)12-10-14-7-3-1-4-8-14/h1,3-4,7-8,13,15-16H,2,5-6,9,11H2/t15-,16-,17+/m0/s1
InChIKeyTVDGNGSUHPPTSF-YESZJQIVSA-N
MW238.33 g/mol
LogP3.43
Rot. Bonds1

About (1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde

(1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde (PubChem CID 101359434) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is (1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde.

Molecular Properties

Compound Name(1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde
PubChem CID101359434
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name(1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde
SMILESO=C[C@H]1[C@@H]2CCCCC[C@]12C#Cc1ccccc1
InChIInChI=1S/C17H18O/c18-13-16-15-9-5-2-6-11-17(15,16)12-10-14-7-3-1-4-8-14/h1,3-4,7-8,13,15-16H,2,5-6,9,11H2/t15-,16-,17+/m0/s1
InChIKeyTVDGNGSUHPPTSF-YESZJQIVSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane
CID 24806214
N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine
CID 51370402
1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane
CID 14662042
2-phenylethynylcyclooctane
CID 71426639
[(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate
CID 101359427
(1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one
CID 134922183
5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol
CID 141161058
trans-(1R,2R)-2-methyl-1-(2-phenylethynyl)cyclopentan-1-ol
CID 101375058
2-(1-chlorocyclopropyl)ethynylbenzene
CID 15744343
1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde
CID 131187593
trans-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol
CID 101359424
oxophosphanium;2-phenylethynylbenzene
CID 161111354

Frequently Asked Questions

What is the IUPAC name of (1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde?
The IUPAC name of (1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde (CID 101359434) is (1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde.
What is the SMILES notation for (1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde?
The canonical SMILES for (1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde is O=C[C@H]1[C@@H]2CCCCC[C@]12C#Cc1ccccc1.
What is the InChIKey of (1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde?
The InChIKey is TVDGNGSUHPPTSF-YESZJQIVSA-N. The full InChI is InChI=1S/C17H18O/c18-13-16-15-9-5-2-6-11-17(15,16)12-10-14-7-3-1-4-8-14/h1,3-4,7-8,13,15-16H,2,5-6,9,11H2/t15-,16-,17+/m0/s1.
What are the key properties of (1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde?
(1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde has a molecular weight of 238.33 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde is sourced from PubChem (CID 101359434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).