[(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate

C28H38O15 — CID 66786744

IUPAC[(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@H]1O[C@@](COC(=O)C(=C)C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)C(=C)C)[C@@H]1OC(=O)C(=C)C
InChIInChI=1S/C28H38O15/c1-12(2)23(33)37-10-17-21(40-25(35)14(5)6)22(41-26(36)15(7)8)28(42-17,11-38-24(34)13(3)4)43-27-20(32)19(31)18(30)16(9-29)39-27/h16-22,27,29-32H,1,3,5,7,9-11H2,2,4,6,8H3/t16-,17-,18-,19+,20-,21-,22+,27-,28+/m1/s1
InChIKeyCZMZTVMZFPDBNC-BKBROUMXSA-N
MW614.60 g/mol
LogP-0.89
Rot. Bonds13

About [(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate

[(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate (PubChem CID 66786744) has the molecular formula C28H38O15 and a molecular weight of 614.60 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate
PubChem CID66786744
Molecular FormulaC28H38O15
Molecular Weight614.60 g/mol
Exact Mass614.22
IUPAC Name[(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@H]1O[C@@](COC(=O)C(=C)C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)C(=C)C)[C@@H]1OC(=O)C(=C)C
InChIInChI=1S/C28H38O15/c1-12(2)23(33)37-10-17-21(40-25(35)14(5)6)22(41-26(36)15(7)8)28(42-17,11-38-24(34)13(3)4)43-27-20(32)19(31)18(30)16(9-29)39-27/h16-22,27,29-32H,1,3,5,7,9-11H2,2,4,6,8H3/t16-,17-,18-,19+,20-,21-,22+,27-,28+/m1/s1
InChIKeyCZMZTVMZFPDBNC-BKBROUMXSA-N
XLogP-0.89
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.60
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate with MolForge

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Related Compounds

[(2R,3R,4S,5S)-3,4-di(prop-2-enoyloxy)-5-(prop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl prop-2-enoate
CID 91314547
[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 54413965
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate
CID 70290152
[(2S,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]methyl 2-methylprop-2-eneperoxoate
CID 22850621
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate
CID 75124253
2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2-methylprop-2-enoate
CID 101458090
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 89428655
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-aminoprop-2-enoate
CID 134458528
[(2S,3S,4R,5R)-3-docosanoyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl docosanoate
CID 123900356
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methylprop-2-enoate
CID 123175000
hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 173317392
[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate
CID 67425950

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate (CID 66786744) is [(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@H]1O[C@@](COC(=O)C(=C)C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)C(=C)C)[C@@H]1OC(=O)C(=C)C.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate?
The InChIKey is CZMZTVMZFPDBNC-BKBROUMXSA-N. The full InChI is InChI=1S/C28H38O15/c1-12(2)23(33)37-10-17-21(40-25(35)14(5)6)22(41-26(36)15(7)8)28(42-17,11-38-24(34)13(3)4)43-27-20(32)19(31)18(30)16(9-29)39-27/h16-22,27,29-32H,1,3,5,7,9-11H2,2,4,6,8H3/t16-,17-,18-,19+,20-,21-,22+,27-,28+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate?
[(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate has a molecular weight of 614.60 g/mol, XLogP of -0.89, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-bis(2-methylprop-2-enoyloxy)-5-(2-methylprop-2-enoyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 66786744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).