(3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one

C10H12O4 — CID 102584183

IUPAC(3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
SMILESC[C@@H]1OC=C2C(=O)OCC=C2[C@H]1CO
InChIInChI=1S/C10H12O4/c1-6-8(4-11)7-2-3-13-10(12)9(7)5-14-6/h2,5-6,8,11H,3-4H2,1H3/t6-,8-/m0/s1
InChIKeyNBSLZWJIXPVCJN-XPUUQOCRSA-N
MW196.20 g/mol
LogP0.38
Rot. Bonds1

About (3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one

(3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one (PubChem CID 102584183) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one.

Molecular Properties

Compound Name(3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
PubChem CID102584183
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
SMILESC[C@@H]1OC=C2C(=O)OCC=C2[C@H]1CO
InChIInChI=1S/C10H12O4/c1-6-8(4-11)7-2-3-13-10(12)9(7)5-14-6/h2,5-6,8,11H,3-4H2,1H3/t6-,8-/m0/s1
InChIKeyNBSLZWJIXPVCJN-XPUUQOCRSA-N
XLogP0.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one?
The IUPAC name of (3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one (CID 102584183) is (3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one.
What is the SMILES notation for (3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one?
The canonical SMILES for (3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one is C[C@@H]1OC=C2C(=O)OCC=C2[C@H]1CO.
What is the InChIKey of (3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one?
The InChIKey is NBSLZWJIXPVCJN-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H12O4/c1-6-8(4-11)7-2-3-13-10(12)9(7)5-14-6/h2,5-6,8,11H,3-4H2,1H3/t6-,8-/m0/s1.
What are the key properties of (3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one?
(3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one has a molecular weight of 196.20 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one is sourced from PubChem (CID 102584183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).