(3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one

C11H16O4 — CID 102325313

IUPAC(3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one
SMILESCC1(C)OC2=C(C(=O)CCC2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H16O4/c1-11(2)10(14)9(13)8-6(12)4-3-5-7(8)15-11/h9-10,13-14H,3-5H2,1-2H3/t9-,10+/m1/s1
InChIKeyNKZNMFXWQDOJBS-ZJUUUORDSA-N
MW212.24 g/mol
LogP0.52
Rot. Bonds

About (3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one

(3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one (PubChem CID 102325313) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one.

Molecular Properties

Compound Name(3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one
PubChem CID102325313
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one
SMILESCC1(C)OC2=C(C(=O)CCC2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H16O4/c1-11(2)10(14)9(13)8-6(12)4-3-5-7(8)15-11/h9-10,13-14H,3-5H2,1-2H3/t9-,10+/m1/s1
InChIKeyNKZNMFXWQDOJBS-ZJUUUORDSA-N
XLogP0.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Pestaloficiol F
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Pestaloficiol I
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Pestaloficiol G/H
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Pestaloficiol H
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Ketodiol7
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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one?
The IUPAC name of (3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one (CID 102325313) is (3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one.
What is the SMILES notation for (3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one?
The canonical SMILES for (3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one is CC1(C)OC2=C(C(=O)CCC2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one?
The InChIKey is NKZNMFXWQDOJBS-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H16O4/c1-11(2)10(14)9(13)8-6(12)4-3-5-7(8)15-11/h9-10,13-14H,3-5H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one?
(3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one has a molecular weight of 212.24 g/mol, XLogP of 0.52, 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-4,6,7,8-tetrahydro-3H-chromen-5-one is sourced from PubChem (CID 102325313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).