(1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol

C14H18O3 — CID 146682719

IUPAC(1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol
SMILESC[C@H](O)[C@H](O)c1ccc2c(c1)C=CC(C)(C)O2
InChIInChI=1S/C14H18O3/c1-9(15)13(16)11-4-5-12-10(8-11)6-7-14(2,3)17-12/h4-9,13,15-16H,1-3H3/t9-,13-/m0/s1
InChIKeyFATQBXDVHANYCN-ZANVPECISA-N
MW234.29 g/mol
LogP2.29
Rot. Bonds2

About (1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol

(1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol (PubChem CID 146682719) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol
PubChem CID146682719
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol
SMILESC[C@H](O)[C@H](O)c1ccc2c(c1)C=CC(C)(C)O2
InChIInChI=1S/C14H18O3/c1-9(15)13(16)11-4-5-12-10(8-11)6-7-14(2,3)17-12/h4-9,13,15-16H,1-3H3/t9-,13-/m0/s1
InChIKeyFATQBXDVHANYCN-ZANVPECISA-N
XLogP2.29
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol?
The IUPAC name of (1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol (CID 146682719) is (1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol.
What is the SMILES notation for (1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol?
The canonical SMILES for (1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol is C[C@H](O)[C@H](O)c1ccc2c(c1)C=CC(C)(C)O2.
What is the InChIKey of (1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol?
The InChIKey is FATQBXDVHANYCN-ZANVPECISA-N. The full InChI is InChI=1S/C14H18O3/c1-9(15)13(16)11-4-5-12-10(8-11)6-7-14(2,3)17-12/h4-9,13,15-16H,1-3H3/t9-,13-/m0/s1.
What are the key properties of (1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol?
(1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol has a molecular weight of 234.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol is sourced from PubChem (CID 146682719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).