2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one

C13H18O8 — CID 90870380

IUPAC2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one
SMILESC=CC(=O)[C@]1(O)[C@@H](OC)O[C@H](C(=O)C(O)C=C)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H18O8/c1-4-6(14)8(16)10-9(17)11(18)13(19,7(15)5-2)12(20-3)21-10/h4-6,9-12,14,17-19H,1-2H2,3H3/t6?,9-,10+,11-,12-,13+/m0/s1
InChIKeyTUXCEBYOISCUJQ-NJZXRDRISA-N
MW302.28 g/mol
LogP-2.32
Rot. Bonds6

About 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one

2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one (PubChem CID 90870380) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one
PubChem CID90870380
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one
SMILESC=CC(=O)[C@]1(O)[C@@H](OC)O[C@H](C(=O)C(O)C=C)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H18O8/c1-4-6(14)8(16)10-9(17)11(18)13(19,7(15)5-2)12(20-3)21-10/h4-6,9-12,14,17-19H,1-2H2,3H3/t6?,9-,10+,11-,12-,13+/m0/s1
InChIKeyTUXCEBYOISCUJQ-NJZXRDRISA-N
XLogP-2.32
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-2.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one 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

Divinyldextran
CID 129849858
Tetravinyldextran
CID 129849871
3-Linoleoyl sucrose
CID 176548652
[4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate
CID 18397069
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,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one
CID 57085704
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-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)-3,4,5,6-tetrahydroxy-5-prop-2-enoyloxan-2-yl]pent-3-en-2-one
CID 69808797
1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-2-one
CID 69808798

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one?
The IUPAC name of 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one (CID 90870380) is 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one.
What is the SMILES notation for 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one?
The canonical SMILES for 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one is C=CC(=O)[C@]1(O)[C@@H](OC)O[C@H](C(=O)C(O)C=C)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one?
The InChIKey is TUXCEBYOISCUJQ-NJZXRDRISA-N. The full InChI is InChI=1S/C13H18O8/c1-4-6(14)8(16)10-9(17)11(18)13(19,7(15)5-2)12(20-3)21-10/h4-6,9-12,14,17-19H,1-2H2,3H3/t6?,9-,10+,11-,12-,13+/m0/s1.
What are the key properties of 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one?
2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one has a molecular weight of 302.28 g/mol, XLogP of -2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-5-prop-2-enoyloxan-2-yl]but-3-en-1-one is sourced from PubChem (CID 90870380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).