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

C10H12O4 — CID 637192

IUPAC(4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one
SMILESC[C@H](O)[C@@H]1C=C[C@@H]2OC(=O)C=C[C@H]2O1
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-MAUMQABQSA-N
MW196.20 g/mol
LogP0.17
Rot. Bonds1

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

(4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one (PubChem CID 637192) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one.

Molecular Properties

Compound Name(4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one
PubChem CID637192
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one
SMILESC[C@H](O)[C@@H]1C=C[C@@H]2OC(=O)C=C[C@H]2O1
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-MAUMQABQSA-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 (4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one?
The IUPAC name of (4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one (CID 637192) is (4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one.
What is the SMILES notation for (4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one?
The canonical SMILES for (4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one is C[C@H](O)[C@@H]1C=C[C@@H]2OC(=O)C=C[C@H]2O1.
What is the InChIKey of (4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one?
The InChIKey is YMKWNRDVGOVSHY-MAUMQABQSA-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 (4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one?
(4aR,6S,8aS)-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 (4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one is sourced from PubChem (CID 637192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).