3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate

C11H21O10P — CID 176837992

IUPAC3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate
SMILESC=C(C)CCOC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C11H21O10P/c1-6(2)3-4-20-11(16)10(15)9(14)8(13)7(12)5-21-22(17,18)19/h7-10,12-15H,1,3-5H2,2H3,(H2,17,18,19)/t7-,8-,9+,10-/m1/s1
InChIKeyRLZOISCPJDPDPC-DOLQZWNJSA-N
MW344.25 g/mol
LogP-1.95
Rot. Bonds10

About 3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate

3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate (PubChem CID 176837992) has the molecular formula C11H21O10P and a molecular weight of 344.25 g/mol. Its IUPAC name is 3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate.

Molecular Properties

Compound Name3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate
PubChem CID176837992
Molecular FormulaC11H21O10P
Molecular Weight344.25 g/mol
Exact Mass344.09
IUPAC Name3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate
SMILESC=C(C)CCOC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C11H21O10P/c1-6(2)3-4-20-11(16)10(15)9(14)8(13)7(12)5-21-22(17,18)19/h7-10,12-15H,1,3-5H2,2H3,(H2,17,18,19)/t7-,8-,9+,10-/m1/s1
InChIKeyRLZOISCPJDPDPC-DOLQZWNJSA-N
XLogP-1.95
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 5-1.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate
CID 176838001
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
CID 132606689
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175056862
[(2R,3R)-2,3-dihydroxy-4-methylpent-4-enyl] dihydrogen phosphate
CID 88886753
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 135481610
(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate
CID 175109402
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate?
The IUPAC name of 3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate (CID 176837992) is 3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate.
What is the SMILES notation for 3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate?
The canonical SMILES for 3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate is C=C(C)CCOC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of 3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate?
The InChIKey is RLZOISCPJDPDPC-DOLQZWNJSA-N. The full InChI is InChI=1S/C11H21O10P/c1-6(2)3-4-20-11(16)10(15)9(14)8(13)7(12)5-21-22(17,18)19/h7-10,12-15H,1,3-5H2,2H3,(H2,17,18,19)/t7-,8-,9+,10-/m1/s1.
What are the key properties of 3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate?
3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate has a molecular weight of 344.25 g/mol, XLogP of -1.95, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate is sourced from PubChem (CID 176837992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).