(2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione

C12H14O5 — CID 125041139

IUPAC(2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione
SMILESC/C=C/[C@@H]1OC2=C(C(=O)C[C@H](C)O2)C(=O)[C@H]1O
InChIInChI=1S/C12H14O5/c1-3-4-8-10(14)11(15)9-7(13)5-6(2)16-12(9)17-8/h3-4,6,8,10,14H,5H2,1-2H3/b4-3+/t6-,8-,10-/m0/s1
InChIKeyZHJAUCLFHVHSFH-RPJJZBAWSA-N
MW238.24 g/mol
LogP0.48
Rot. Bonds1

About (2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione

(2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione (PubChem CID 125041139) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione.

Molecular Properties

Compound Name(2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione
PubChem CID125041139
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione
SMILESC/C=C/[C@@H]1OC2=C(C(=O)C[C@H](C)O2)C(=O)[C@H]1O
InChIInChI=1S/C12H14O5/c1-3-4-8-10(14)11(15)9-7(13)5-6(2)16-12(9)17-8/h3-4,6,8,10,14H,5H2,1-2H3/b4-3+/t6-,8-,10-/m0/s1
InChIKeyZHJAUCLFHVHSFH-RPJJZBAWSA-N
XLogP0.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

(3R,5R)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-one
CID 131243627
3-hydroxy-2-prop-1-enyl-2,3-dihydropyran-6-one
CID 78411930
5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione
CID 128964472
(1S,2R,5R,7S,10R,14R)-5,7-dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione
CID 125416525
(1R,2R,7R,10R,14R)-7-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione
CID 132529128
(1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione
CID 125416451
(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
(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
(6R)-6-methyloxane-2,4-dione
CID 11804775
(2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one
CID 102586191
4-methyloxetan-2-one;prop-2-enoic acid
CID 174538914
3-methyl-4-prop-1-enyloxolan-2-one
CID 123677303

Frequently Asked Questions

What is the IUPAC name of (2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione?
The IUPAC name of (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) is (2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione.
What is the SMILES notation for (2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione?
The canonical SMILES for (2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione is C/C=C/[C@@H]1OC2=C(C(=O)C[C@H](C)O2)C(=O)[C@H]1O.
What is the InChIKey of (2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione?
The InChIKey is ZHJAUCLFHVHSFH-RPJJZBAWSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-4-8-10(14)11(15)9-7(13)5-6(2)16-12(9)17-8/h3-4,6,8,10,14H,5H2,1-2H3/b4-3+/t6-,8-,10-/m0/s1.
What are the key properties of (2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione?
(2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione has a molecular weight of 238.24 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione is sourced from PubChem (CID 125041139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).