3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate

C21H37O10P — CID 176838001

IUPAC3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate
SMILESC=C(C)CCOC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(OCCC(=C)C)OCCC(=C)C
InChIInChI=1S/C21H37O10P/c1-14(2)7-10-28-21(26)20(25)19(24)18(23)17(22)13-31-32(27,29-11-8-15(3)4)30-12-9-16(5)6/h17-20,22-25H,1,3,5,7-13H2,2,4,6H3/t17-,18-,19+,20-/m1/s1
InChIKeyDVMNEYGGCBDHNJ-YSTOQKLRSA-N
MW480.49 g/mol
LogP2.03
Rot. Bonds18

About 3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate

3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate (PubChem CID 176838001) has the molecular formula C21H37O10P and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate.

Molecular Properties

Compound Name3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate
PubChem CID176838001
Molecular FormulaC21H37O10P
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC Name3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate
SMILESC=C(C)CCOC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(OCCC(=C)C)OCCC(=C)C
InChIInChI=1S/C21H37O10P/c1-14(2)7-10-28-21(26)20(25)19(24)18(23)17(22)13-31-32(27,29-11-8-15(3)4)30-12-9-16(5)6/h17-20,22-25H,1,3,5,7-13H2,2,4,6H3/t17-,18-,19+,20-/m1/s1
InChIKeyDVMNEYGGCBDHNJ-YSTOQKLRSA-N
XLogP2.03
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate?
The IUPAC name of 3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate (CID 176838001) is 3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate.
What is the SMILES notation for 3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate?
The canonical SMILES for 3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate is C=C(C)CCOC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(OCCC(=C)C)OCCC(=C)C.
What is the InChIKey of 3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate?
The InChIKey is DVMNEYGGCBDHNJ-YSTOQKLRSA-N. The full InChI is InChI=1S/C21H37O10P/c1-14(2)7-10-28-21(26)20(25)19(24)18(23)17(22)13-31-32(27,29-11-8-15(3)4)30-12-9-16(5)6/h17-20,22-25H,1,3,5,7-13H2,2,4,6H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of 3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate?
3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate has a molecular weight of 480.49 g/mol, XLogP of 2.03, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate is sourced from PubChem (CID 176838001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).