(1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol

C17H22O3 — CID 71129971

IUPAC(1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol
SMILESCC[C@@](C)(CO)[C@@H](O)c1occc1-c1ccc(C)cc1
InChIInChI=1S/C17H22O3/c1-4-17(3,11-18)16(19)15-14(9-10-20-15)13-7-5-12(2)6-8-13/h5-10,16,18-19H,4,11H2,1-3H3/t16-,17-/m0/s1
InChIKeyJELVCMKTPCZJDH-IRXDYDNUSA-N
MW274.36 g/mol
LogP3.70
Rot. Bonds5

About (1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol

(1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol (PubChem CID 71129971) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name(1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol
PubChem CID71129971
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol
SMILESCC[C@@](C)(CO)[C@@H](O)c1occc1-c1ccc(C)cc1
InChIInChI=1S/C17H22O3/c1-4-17(3,11-18)16(19)15-14(9-10-20-15)13-7-5-12(2)6-8-13/h5-10,16,18-19H,4,11H2,1-3H3/t16-,17-/m0/s1
InChIKeyJELVCMKTPCZJDH-IRXDYDNUSA-N
XLogP3.70
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol?
The IUPAC name of (1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol (CID 71129971) is (1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol.
What is the SMILES notation for (1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol?
The canonical SMILES for (1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol is CC[C@@](C)(CO)[C@@H](O)c1occc1-c1ccc(C)cc1.
What is the InChIKey of (1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol?
The InChIKey is JELVCMKTPCZJDH-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-17(3,11-18)16(19)15-14(9-10-20-15)13-7-5-12(2)6-8-13/h5-10,16,18-19H,4,11H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol?
(1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol has a molecular weight of 274.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-ethyl-2-methyl-1-[3-(4-methylphenyl)furan-2-yl]propane-1,3-diol is sourced from PubChem (CID 71129971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).