(3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C12H13NO3 — CID 10353371

IUPAC(3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H13NO3/c1-12(2)11(15)10(14)8-5-7(6-13)3-4-9(8)16-12/h3-5,10-11,14-15H,1-2H3/t10-,11+/m1/s1
InChIKeyFQUMZEVXUBFFLN-MNOVXSKESA-N
MW219.24 g/mol
LogP1.12
Rot. Bonds

About (3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 10353371) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID10353371
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H13NO3/c1-12(2)11(15)10(14)8-5-7(6-13)3-4-9(8)16-12/h3-5,10-11,14-15H,1-2H3/t10-,11+/m1/s1
InChIKeyFQUMZEVXUBFFLN-MNOVXSKESA-N
XLogP1.12
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 10353371) is (3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is FQUMZEVXUBFFLN-MNOVXSKESA-N. The full InChI is InChI=1S/C12H13NO3/c1-12(2)11(15)10(14)8-5-7(6-13)3-4-9(8)16-12/h3-5,10-11,14-15H,1-2H3/t10-,11+/m1/s1.
What are the key properties of (3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 219.24 g/mol, XLogP of 1.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 10353371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).