(1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol

C21H25NO6 — CID 127035373

IUPAC(1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol
SMILESCOc1ccc([C@H](O)[C@@H](O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC
InChIInChI=1S/C21H25NO6/c1-21(2)11-10-12-15(28-21)8-6-13(19(12)26-4)17(23)18(24)14-7-9-16(25-3)20(22-14)27-5/h6-11,17-18,23-24H,1-5H3/t17-,18-/m0/s1
InChIKeyREPWXBXTWYHLTB-ROUUACIJSA-N
MW387.43 g/mol
LogP3.06
Rot. Bonds6

About (1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol

(1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol (PubChem CID 127035373) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is (1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol
PubChem CID127035373
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name(1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol
SMILESCOc1ccc([C@H](O)[C@@H](O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC
InChIInChI=1S/C21H25NO6/c1-21(2)11-10-12-15(28-21)8-6-13(19(12)26-4)17(23)18(24)14-7-9-16(25-3)20(22-14)27-5/h6-11,17-18,23-24H,1-5H3/t17-,18-/m0/s1
InChIKeyREPWXBXTWYHLTB-ROUUACIJSA-N
XLogP3.06
TPSA90.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol?
The IUPAC name of (1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol (CID 127035373) is (1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol.
What is the SMILES notation for (1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol?
The canonical SMILES for (1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol is COc1ccc([C@H](O)[C@@H](O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC.
What is the InChIKey of (1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol?
The InChIKey is REPWXBXTWYHLTB-ROUUACIJSA-N. The full InChI is InChI=1S/C21H25NO6/c1-21(2)11-10-12-15(28-21)8-6-13(19(12)26-4)17(23)18(24)14-7-9-16(25-3)20(22-14)27-5/h6-11,17-18,23-24H,1-5H3/t17-,18-/m0/s1.
What are the key properties of (1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol?
(1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol has a molecular weight of 387.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(5,6-dimethoxy-2-pyridinyl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethane-1,2-diol is sourced from PubChem (CID 127035373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).