(7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one

C12H16O5 — CID 57387252

IUPAC(7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
SMILESCOc1cc(=O)oc2c1CO[C@@H](C[C@@H](C)O)C2
InChIInChI=1S/C12H16O5/c1-7(13)3-8-4-11-9(6-16-8)10(15-2)5-12(14)17-11/h5,7-8,13H,3-4,6H2,1-2H3/t7-,8+/m1/s1
InChIKeyLVPYBBRMUJCOKG-SFYZADRCSA-N
MW240.25 g/mol
LogP0.86
Rot. Bonds3

About (7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one

(7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one (PubChem CID 57387252) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one.

Molecular Properties

Compound Name(7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
PubChem CID57387252
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
SMILESCOc1cc(=O)oc2c1CO[C@@H](C[C@@H](C)O)C2
InChIInChI=1S/C12H16O5/c1-7(13)3-8-4-11-9(6-16-8)10(15-2)5-12(14)17-11/h5,7-8,13H,3-4,6H2,1-2H3/t7-,8+/m1/s1
InChIKeyLVPYBBRMUJCOKG-SFYZADRCSA-N
XLogP0.86
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one?
The IUPAC name of (7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one (CID 57387252) is (7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one.
What is the SMILES notation for (7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one?
The canonical SMILES for (7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one is COc1cc(=O)oc2c1CO[C@@H](C[C@@H](C)O)C2.
What is the InChIKey of (7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one?
The InChIKey is LVPYBBRMUJCOKG-SFYZADRCSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(13)3-8-4-11-9(6-16-8)10(15-2)5-12(14)17-11/h5,7-8,13H,3-4,6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one?
(7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one has a molecular weight of 240.25 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one is sourced from PubChem (CID 57387252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).