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

C12H14O5 — CID 6442696

IUPAC(2S,3R,4S)-3,4-dihydroxy-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](O)[C@@H](O)[C@H](C)O2
InChIInChI=1S/C12H14O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10-11,13-14H,1-2H3/b4-3+/t6-,10-,11-/m0/s1
InChIKeyRMDHRYWEFJLSJF-AVJAUVGNSA-N
MW238.24 g/mol
LogP0.85
Rot. Bonds1

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

(2S,3R,4S)-3,4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one (PubChem CID 6442696) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2S,3R,4S)-3,4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one.

Molecular Properties

Compound Name(2S,3R,4S)-3,4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
PubChem CID6442696
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(2S,3R,4S)-3,4-dihydroxy-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](O)[C@@H](O)[C@H](C)O2
InChIInChI=1S/C12H14O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10-11,13-14H,1-2H3/b4-3+/t6-,10-,11-/m0/s1
InChIKeyRMDHRYWEFJLSJF-AVJAUVGNSA-N
XLogP0.85
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3,4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The IUPAC name of (2S,3R,4S)-3,4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one (CID 6442696) is (2S,3R,4S)-3,4-dihydroxy-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,3R,4S)-3,4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The canonical SMILES for (2S,3R,4S)-3,4-dihydroxy-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](O)[C@@H](O)[C@H](C)O2.
What is the InChIKey of (2S,3R,4S)-3,4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The InChIKey is RMDHRYWEFJLSJF-AVJAUVGNSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10-11,13-14H,1-2H3/b4-3+/t6-,10-,11-/m0/s1.
What are the key properties of (2S,3R,4S)-3,4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
(2S,3R,4S)-3,4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one has a molecular weight of 238.24 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3,4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one is sourced from PubChem (CID 6442696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).