(1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde

C17H16O — CID 135068729

IUPAC(1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde
SMILESC[C@H]1[C@@H](c2ccccc2)[C@]1(C=O)c1ccccc1
InChIInChI=1S/C17H16O/c1-13-16(14-8-4-2-5-9-14)17(13,12-18)15-10-6-3-7-11-15/h2-13,16H,1H3/t13-,16-,17-/m0/s1
InChIKeyBUMIUPIMHFADAI-JQFCIGGWSA-N
MW236.31 g/mol
LogP3.56
Rot. Bonds3

About (1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde

(1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde (PubChem CID 135068729) has the molecular formula C17H16O and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde
PubChem CID135068729
Molecular FormulaC17H16O
Molecular Weight236.31 g/mol
Exact Mass236.12
IUPAC Name(1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde
SMILESC[C@H]1[C@@H](c2ccccc2)[C@]1(C=O)c1ccccc1
InChIInChI=1S/C17H16O/c1-13-16(14-8-4-2-5-9-14)17(13,12-18)15-10-6-3-7-11-15/h2-13,16H,1H3/t13-,16-,17-/m0/s1
InChIKeyBUMIUPIMHFADAI-JQFCIGGWSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-3,4-diphenyl-1,2-oxazolidine-4-carbaldehyde
CID 87259774
(2-chloro-2,3-dimethylcyclopropyl)benzene
CID 589290
methyl (1S,2R,3R)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
CID 102081874
2-methyl-5-phenyl-2H-furan-5-carbaldehyde
CID 86646372
(1S,5S,6R)-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carbaldehyde
CID 135080169
[(2S,3R)-2,3-dimethyl-1-phenylcyclopropyl]benzene
CID 100931572
(2,2,4-trimethyl-3-phenylcyclobutyl)benzene
CID 175871600
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
(1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene
CID 10708640
(2S,3R,4R,5S)-2,5-dibromo-2,5-dimethyl-3,4-diphenylcyclopentan-1-one
CID 132530978
[(1R,3R)-2,2-dibromo-3-phenylcyclopropyl]benzene
CID 13149947
1-phenylcyclopropane-1-carbaldehyde
CID 11008055

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde?
The IUPAC name of (1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde (CID 135068729) is (1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde.
What is the SMILES notation for (1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde?
The canonical SMILES for (1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde is C[C@H]1[C@@H](c2ccccc2)[C@]1(C=O)c1ccccc1.
What is the InChIKey of (1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde?
The InChIKey is BUMIUPIMHFADAI-JQFCIGGWSA-N. The full InChI is InChI=1S/C17H16O/c1-13-16(14-8-4-2-5-9-14)17(13,12-18)15-10-6-3-7-11-15/h2-13,16H,1H3/t13-,16-,17-/m0/s1.
What are the key properties of (1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde?
(1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde has a molecular weight of 236.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-methyl-1,3-diphenylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 135068729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).