6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one

C10H12O4 — CID 11095552

IUPAC6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one
SMILESC[C@H](O)C1C=CC2OC(=O)C=CC2O1
InChIInChI=1S/C10H12O4/c1-6(11)7-2-3-9-8(13-7)4-5-10(12)14-9/h2-9,11H,1H3/t6-,7?,8?,9?/m0/s1
InChIKeyYMKWNRDVGOVSHY-JUGFDQIVSA-N
MW196.20 g/mol
LogP0.17
Rot. Bonds1

About 6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one

6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one (PubChem CID 11095552) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one.

Molecular Properties

Compound Name6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one
PubChem CID11095552
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one
SMILESC[C@H](O)C1C=CC2OC(=O)C=CC2O1
InChIInChI=1S/C10H12O4/c1-6(11)7-2-3-9-8(13-7)4-5-10(12)14-9/h2-9,11H,1H3/t6-,7?,8?,9?/m0/s1
InChIKeyYMKWNRDVGOVSHY-JUGFDQIVSA-N
XLogP0.17
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 ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one?
The IUPAC name of 6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one (CID 11095552) is 6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one.
What is the SMILES notation for 6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one?
The canonical SMILES for 6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one is C[C@H](O)C1C=CC2OC(=O)C=CC2O1.
What is the InChIKey of 6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one?
The InChIKey is YMKWNRDVGOVSHY-JUGFDQIVSA-N. The full InChI is InChI=1S/C10H12O4/c1-6(11)7-2-3-9-8(13-7)4-5-10(12)14-9/h2-9,11H,1H3/t6-,7?,8?,9?/m0/s1.
What are the key properties of 6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one?
6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one has a molecular weight of 196.20 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one is sourced from PubChem (CID 11095552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).