(2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one

C13H16O5 — CID 10753290

IUPAC(2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
SMILESC/C=C/c1cc2c(c(=O)o1)[C@@H](OC)[C@@H](O)[C@H](C)O2
InChIInChI=1S/C13H16O5/c1-4-5-8-6-9-10(13(15)18-8)12(16-3)11(14)7(2)17-9/h4-7,11-12,14H,1-3H3/b5-4+/t7-,11-,12+/m0/s1
InChIKeyXIDPIFZLSYYVFQ-XDRZULNYSA-N
MW252.27 g/mol
LogP1.50
Rot. Bonds2

About (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one

(2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one (PubChem CID 10753290) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one.

Molecular Properties

Compound Name(2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
PubChem CID10753290
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
SMILESC/C=C/c1cc2c(c(=O)o1)[C@@H](OC)[C@@H](O)[C@H](C)O2
InChIInChI=1S/C13H16O5/c1-4-5-8-6-9-10(13(15)18-8)12(16-3)11(14)7(2)17-9/h4-7,11-12,14H,1-3H3/b5-4+/t7-,11-,12+/m0/s1
InChIKeyXIDPIFZLSYYVFQ-XDRZULNYSA-N
XLogP1.50
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The IUPAC name of (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one (CID 10753290) is (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one.
What is the SMILES notation for (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The canonical SMILES for (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one is C/C=C/c1cc2c(c(=O)o1)[C@@H](OC)[C@@H](O)[C@H](C)O2.
What is the InChIKey of (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The InChIKey is XIDPIFZLSYYVFQ-XDRZULNYSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-5-8-6-9-10(13(15)18-8)12(16-3)11(14)7(2)17-9/h4-7,11-12,14H,1-3H3/b5-4+/t7-,11-,12+/m0/s1.
What are the key properties of (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
(2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one has a molecular weight of 252.27 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one is sourced from PubChem (CID 10753290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).