(2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one

C12H16O5 — CID 139587156

IUPAC(2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
SMILESCC=C[C@@H]1O[C@H]2C(=C(OC)[C@H]1O)C(=O)O[C@H]2C
InChIInChI=1S/C12H16O5/c1-4-5-7-9(13)11(15-3)8-10(17-7)6(2)16-12(8)14/h4-7,9-10,13H,1-3H3/t6-,7-,9-,10+/m0/s1
InChIKeyMALLXYWJMJGPQU-ZRUAGYDASA-N
MW240.25 g/mol
LogP0.54
Rot. Bonds2

About (2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one

(2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one (PubChem CID 139587156) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one.

Molecular Properties

Compound Name(2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
PubChem CID139587156
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
SMILESCC=C[C@@H]1O[C@H]2C(=C(OC)[C@H]1O)C(=O)O[C@H]2C
InChIInChI=1S/C12H16O5/c1-4-5-7-9(13)11(15-3)8-10(17-7)6(2)16-12(8)14/h4-7,9-10,13H,1-3H3/t6-,7-,9-,10+/m0/s1
InChIKeyMALLXYWJMJGPQU-ZRUAGYDASA-N
XLogP0.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one with MolForge

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Related Compounds

(3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 10265812
(3R,4S,5S)-4-hydroxy-3-[(1E,4E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hepta-1,4-dienyl]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179792
Aspyrone
CID 167653
3-epi-Waol A
CID 101894909
(3E,4S,5R)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 145961679
Waol A FD-211
CID 10354084
2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-6-methyl-3-(3-methyloxiranyl)-
CID 284691
(3E,4S,5S)-3-dodec-11-enylidene-4-hydroxy-5-methyloxolan-2-one
CID 101028451
(3E,4S,5R)-4-hydroxy-5-methyl-3-[(E)-tetradec-11-enylidene]oxolan-2-one
CID 145963206
Theissenolactone C
CID 56593440
tan-2483A
CID 9859151
(3E,4S,5S)-4-hydroxy-5-methyl-3-undecylideneoxolan-2-one
CID 101719570

Frequently Asked Questions

What is the IUPAC name of (2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
The IUPAC name of (2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one (CID 139587156) is (2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one.
What is the SMILES notation for (2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
The canonical SMILES for (2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one is CC=C[C@@H]1O[C@H]2C(=C(OC)[C@H]1O)C(=O)O[C@H]2C.
What is the InChIKey of (2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
The InChIKey is MALLXYWJMJGPQU-ZRUAGYDASA-N. The full InChI is InChI=1S/C12H16O5/c1-4-5-7-9(13)11(15-3)8-10(17-7)6(2)16-12(8)14/h4-7,9-10,13H,1-3H3/t6-,7-,9-,10+/m0/s1.
What are the key properties of (2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
(2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one has a molecular weight of 240.25 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,7S,7aS)-3-hydroxy-4-methoxy-7-methyl-2-prop-1-enyl-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one is sourced from PubChem (CID 139587156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).