(2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one

C11H14O6 — CID 124871935

IUPAC(2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
SMILESC/C=C/[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H14O6/c1-3-4-5-7(12)8(13)6-9(16-5)11(2,15)17-10(6)14/h3-5,7-8,12-13,15H,1-2H3/b4-3+/t5-,7+,8-,11-/m0/s1
InChIKeyHKZCFYIVMLZKKX-UJBZVCMSSA-N
MW242.23 g/mol
LogP-0.80
Rot. Bonds1

About (2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one

(2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one (PubChem CID 124871935) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is (2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one.

Molecular Properties

Compound Name(2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
PubChem CID124871935
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name(2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
SMILESC/C=C/[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H14O6/c1-3-4-5-7(12)8(13)6-9(16-5)11(2,15)17-10(6)14/h3-5,7-8,12-13,15H,1-2H3/b4-3+/t5-,7+,8-,11-/m0/s1
InChIKeyHKZCFYIVMLZKKX-UJBZVCMSSA-N
XLogP-0.80
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
CID 38354610
2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one
CID 162815841
3-hydroxy-2-prop-1-enyl-2,3-dihydropyran-6-one
CID 78411930
(2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione
CID 125041139
3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one
CID 138989886
(3R,5R)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-one
CID 131243627
3-hydroxy-4-methyl-2-prop-1-enyl-2H-furan-5-one
CID 112756796
(5S,5aS,8aR,9S)-1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 46934149
(1R,2R,3R,4Z,7S,9R,14R,16R)-2,6,10-trihydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-dien-12-one
CID 102157954
7-methoxy-2,2-dimethyl-4-[(E)-prop-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 20657765
5,5-dimethyl-4-[(Z)-prop-1-enyl]-1,3-oxazinan-2-one
CID 144545689
(2S,4R,5R)-2,4,5-trihydroxy-2-methyloxan-3-one
CID 102312082

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one?
The IUPAC name of (2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one (CID 124871935) is (2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one.
What is the SMILES notation for (2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one?
The canonical SMILES for (2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one is C/C=C/[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one?
The InChIKey is HKZCFYIVMLZKKX-UJBZVCMSSA-N. The full InChI is InChI=1S/C11H14O6/c1-3-4-5-7(12)8(13)6-9(16-5)11(2,15)17-10(6)14/h3-5,7-8,12-13,15H,1-2H3/b4-3+/t5-,7+,8-,11-/m0/s1.
What are the key properties of (2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one?
(2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one has a molecular weight of 242.23 g/mol, XLogP of -0.80, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one is sourced from PubChem (CID 124871935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).