(2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one

C12H16O5 — CID 102170001

IUPAC(2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
SMILESCCCc1cc2c(c(=O)o1)[C@H](O)[C@H](O)[C@H](C)O2
InChIInChI=1S/C12H16O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h5-6,10-11,13-14H,3-4H2,1-2H3/t6-,10+,11-/m0/s1
InChIKeyRGNMEAQLEFNCEC-FZYJTZEISA-N
MW240.25 g/mol
LogP0.77
Rot. Bonds2

About (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one

(2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one (PubChem CID 102170001) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one.

Molecular Properties

Compound Name(2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
PubChem CID102170001
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
SMILESCCCc1cc2c(c(=O)o1)[C@H](O)[C@H](O)[C@H](C)O2
InChIInChI=1S/C12H16O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h5-6,10-11,13-14H,3-4H2,1-2H3/t6-,10+,11-/m0/s1
InChIKeyRGNMEAQLEFNCEC-FZYJTZEISA-N
XLogP0.77
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The IUPAC name of (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one (CID 102170001) is (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one.
What is the SMILES notation for (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The canonical SMILES for (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one is CCCc1cc2c(c(=O)o1)[C@H](O)[C@H](O)[C@H](C)O2.
What is the InChIKey of (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The InChIKey is RGNMEAQLEFNCEC-FZYJTZEISA-N. The full InChI is InChI=1S/C12H16O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h5-6,10-11,13-14H,3-4H2,1-2H3/t6-,10+,11-/m0/s1.
What are the key properties of (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
(2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one has a molecular weight of 240.25 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one is sourced from PubChem (CID 102170001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).