(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde

C19H28O2 — CID 86595809

IUPAC(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde
SMILESCOC[C@@H]1[C@H](C=O)[C@]1(C)c1cc(C(C)C)cc(C(C)C)c1
InChIInChI=1S/C19H28O2/c1-12(2)14-7-15(13(3)4)9-16(8-14)19(5)17(10-20)18(19)11-21-6/h7-10,12-13,17-18H,11H2,1-6H3/t17-,18+,19-/m0/s1
InChIKeyMODLQAMTSFIBRG-OTWHNJEPSA-N
MW288.43 g/mol
LogP4.28
Rot. Bonds6

About (1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde

(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde (PubChem CID 86595809) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde
PubChem CID86595809
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde
SMILESCOC[C@@H]1[C@H](C=O)[C@]1(C)c1cc(C(C)C)cc(C(C)C)c1
InChIInChI=1S/C19H28O2/c1-12(2)14-7-15(13(3)4)9-16(8-14)19(5)17(10-20)18(19)11-21-6/h7-10,12-13,17-18H,11H2,1-6H3/t17-,18+,19-/m0/s1
InChIKeyMODLQAMTSFIBRG-OTWHNJEPSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde?
The IUPAC name of (1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde (CID 86595809) is (1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde.
What is the SMILES notation for (1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde?
The canonical SMILES for (1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde is COC[C@@H]1[C@H](C=O)[C@]1(C)c1cc(C(C)C)cc(C(C)C)c1.
What is the InChIKey of (1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde?
The InChIKey is MODLQAMTSFIBRG-OTWHNJEPSA-N. The full InChI is InChI=1S/C19H28O2/c1-12(2)14-7-15(13(3)4)9-16(8-14)19(5)17(10-20)18(19)11-21-6/h7-10,12-13,17-18H,11H2,1-6H3/t17-,18+,19-/m0/s1.
What are the key properties of (1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde?
(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde has a molecular weight of 288.43 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 86595809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).