(2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one

C11H14O5 — CID 10105097

IUPAC(2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one
SMILESC/C=C/[C@@H]1OC2=C(C(=O)O[C@H]2C)[C@H](O)[C@H]1O
InChIInChI=1S/C11H14O5/c1-3-4-6-8(12)9(13)7-10(16-6)5(2)15-11(7)14/h3-6,8-9,12-13H,1-2H3/b4-3+/t5-,6-,8-,9-/m0/s1
InChIKeyDXUWKSUWEMSKDA-MHLXCEJISA-N
MW226.23 g/mol
LogP-0.12
Rot. Bonds1

About (2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one

(2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one (PubChem CID 10105097) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one.

Molecular Properties

Compound Name(2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one
PubChem CID10105097
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one
SMILESC/C=C/[C@@H]1OC2=C(C(=O)O[C@H]2C)[C@H](O)[C@H]1O
InChIInChI=1S/C11H14O5/c1-3-4-6-8(12)9(13)7-10(16-6)5(2)15-11(7)14/h3-6,8-9,12-13H,1-2H3/b4-3+/t5-,6-,8-,9-/m0/s1
InChIKeyDXUWKSUWEMSKDA-MHLXCEJISA-N
XLogP-0.12
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one?
The IUPAC name of (2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one (CID 10105097) is (2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one.
What is the SMILES notation for (2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one?
The canonical SMILES for (2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one is C/C=C/[C@@H]1OC2=C(C(=O)O[C@H]2C)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one?
The InChIKey is DXUWKSUWEMSKDA-MHLXCEJISA-N. The full InChI is InChI=1S/C11H14O5/c1-3-4-6-8(12)9(13)7-10(16-6)5(2)15-11(7)14/h3-6,8-9,12-13H,1-2H3/b4-3+/t5-,6-,8-,9-/m0/s1.
What are the key properties of (2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one?
(2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one has a molecular weight of 226.23 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,7S)-3,4-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one is sourced from PubChem (CID 10105097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).