4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione

C13H18O8 — CID 91160009

IUPAC4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione
SMILESC=CC(=O)C(O)(C(=O)C=C)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C13H18O8/c1-4-6(14)13(20,7(15)5-2)11-12(3,19)9(17)8(16)10(18)21-11/h4-5,8-11,16-20H,1-2H2,3H3/t8-,9-,10+,11+,12-/m1/s1
InChIKeySRDGIRUHEGHGFN-LDMBFOFVSA-N
MW302.28 g/mol
LogP-2.58
Rot. Bonds5

About 4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione

4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione (PubChem CID 91160009) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione
PubChem CID91160009
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione
SMILESC=CC(=O)C(O)(C(=O)C=C)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C13H18O8/c1-4-6(14)13(20,7(15)5-2)11-12(3,19)9(17)8(16)10(18)21-11/h4-5,8-11,16-20H,1-2H2,3H3/t8-,9-,10+,11+,12-/m1/s1
InChIKeySRDGIRUHEGHGFN-LDMBFOFVSA-N
XLogP-2.58
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-2.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-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

1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one
CID 172651788
1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxybut-3-en-2-one
CID 21308670
4-[(2R,3R,4R,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,4-dimethoxy-5-(methoxymethyl)-3-(2-methylprop-2-enoyl)oxolan-2-yl]-4-methoxy-2,6-dimethylhepta-1,6-diene-3,5-dione
CID 22844324
1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-9-en-1-one
CID 67359665
1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one
CID 67839023
1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one
CID 67839064
1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]but-3-en-2-one
CID 67839429
1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one
CID 67839505
1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]but-3-en-2-one
CID 68455276
1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one
CID 69127506
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one
CID 69369821
1-hydroxy-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-5-prop-2-enoyloxan-2-yl]pent-3-en-2-one
CID 69808797

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione?
The IUPAC name of 4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione (CID 91160009) is 4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for 4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione is C=CC(=O)C(O)(C(=O)C=C)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of 4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione?
The InChIKey is SRDGIRUHEGHGFN-LDMBFOFVSA-N. The full InChI is InChI=1S/C13H18O8/c1-4-6(14)13(20,7(15)5-2)11-12(3,19)9(17)8(16)10(18)21-11/h4-5,8-11,16-20H,1-2H2,3H3/t8-,9-,10+,11+,12-/m1/s1.
What are the key properties of 4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione?
4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione has a molecular weight of 302.28 g/mol, XLogP of -2.58, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxy-3-methyloxan-2-yl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 91160009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).