[2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate

C68H102O35 — CID 141469568

IUPAC[2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)COC[C@H]1O[C@@H](O[C@H]2[C@H](OCC(O)COC(=O)C=CC)[C@@H](OCC(O)COC(=O)C=CC)C(OCC(O)COC(=O)C=CC)O[C@@H]2COCC(O)COC(=O)C=CC)[C@H](OCC(O)COC(=O)C=CC)[C@@H](OCC(O)COC(=O)C=CC)[C@H]1OCC(O)COC(=O)C=CC
InChIInChI=1S/C68H102O35/c1-9-17-53(77)87-27-43(69)25-85-41-51-61(95-35-45(71)29-89-55(79)19-11-3)63(96-36-46(72)30-90-56(80)20-12-4)66(99-39-49(75)33-93-59(83)23-15-7)68(102-51)103-62-52(42-86-26-44(70)28-88-54(78)18-10-2)101-67(100-40-50(76)34-94-60(84)24-16-8)65(98-38-48(74)32-92-58(82)22-14-6)64(62)97-37-47(73)31-91-57(81)21-13-5/h9-24,43-52,61-76H,25-42H2,1-8H3/t43?,44?,45?,46?,47?,48?,49?,50?,51-,52-,61+,62-,63+,64+,65-,66-,67?,68+/m1/s1
InChIKeyYRUXPWHKWHJRMC-FMQMBBAMSA-N
MW1479.53 g/mol
LogP-1.36
Rot. Bonds52

About [2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate

[2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate (PubChem CID 141469568) has the molecular formula C68H102O35 and a molecular weight of 1479.53 g/mol. Its IUPAC name is [2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate
PubChem CID141469568
Molecular FormulaC68H102O35
Molecular Weight1479.53 g/mol
Exact Mass1478.62
IUPAC Name[2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)COC[C@H]1O[C@@H](O[C@H]2[C@H](OCC(O)COC(=O)C=CC)[C@@H](OCC(O)COC(=O)C=CC)C(OCC(O)COC(=O)C=CC)O[C@@H]2COCC(O)COC(=O)C=CC)[C@H](OCC(O)COC(=O)C=CC)[C@@H](OCC(O)COC(=O)C=CC)[C@H]1OCC(O)COC(=O)C=CC
InChIInChI=1S/C68H102O35/c1-9-17-53(77)87-27-43(69)25-85-41-51-61(95-35-45(71)29-89-55(79)19-11-3)63(96-36-46(72)30-90-56(80)20-12-4)66(99-39-49(75)33-93-59(83)23-15-7)68(102-51)103-62-52(42-86-26-44(70)28-88-54(78)18-10-2)101-67(100-40-50(76)34-94-60(84)24-16-8)65(98-38-48(74)32-92-58(82)22-14-6)64(62)97-37-47(73)31-91-57(81)21-13-5/h9-24,43-52,61-76H,25-42H2,1-8H3/t43?,44?,45?,46?,47?,48?,49?,50?,51-,52-,61+,62-,63+,64+,65-,66-,67?,68+/m1/s1
InChIKeyYRUXPWHKWHJRMC-FMQMBBAMSA-N
XLogP-1.36
TPSA473.77 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds52
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.53
LogP ≤ 5-1.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol
CID 124748211
[2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate
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[2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate
CID 123289262
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
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(2R,3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-2-(prop-2-enoxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]oxyoxane
CID 10723050
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70521523
(2S,3R,4S,5R,6R)-2,3,4,5-tetrakis(2-methylpropoxy)-6-[[(2S,3R,4S,5R,6R)-3,4,5-tris(2-methylpropoxy)-6-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(2-methylpropoxy)-6-(2-methylpropoxymethyl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxane
CID 155602462
(2R,3S,4S)-4-amino-3-phenylmethoxy-5-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentan-2-ol
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[3-[3-bis(trimethylsilyloxy)silylpropoxy]-2-hydroxypropyl] but-2-enoate
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[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
CID 141251209
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11858571

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate?
The IUPAC name of [2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate (CID 141469568) is [2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate?
The canonical SMILES for [2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate is CC=CC(=O)OCC(O)COC[C@H]1O[C@@H](O[C@H]2[C@H](OCC(O)COC(=O)C=CC)[C@@H](OCC(O)COC(=O)C=CC)C(OCC(O)COC(=O)C=CC)O[C@@H]2COCC(O)COC(=O)C=CC)[C@H](OCC(O)COC(=O)C=CC)[C@@H](OCC(O)COC(=O)C=CC)[C@H]1OCC(O)COC(=O)C=CC.
What is the InChIKey of [2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate?
The InChIKey is YRUXPWHKWHJRMC-FMQMBBAMSA-N. The full InChI is InChI=1S/C68H102O35/c1-9-17-53(77)87-27-43(69)25-85-41-51-61(95-35-45(71)29-89-55(79)19-11-3)63(96-36-46(72)30-90-56(80)20-12-4)66(99-39-49(75)33-93-59(83)23-15-7)68(102-51)103-62-52(42-86-26-44(70)28-88-54(78)18-10-2)101-67(100-40-50(76)34-94-60(84)24-16-8)65(98-38-48(74)32-92-58(82)22-14-6)64(62)97-37-47(73)31-91-57(81)21-13-5/h9-24,43-52,61-76H,25-42H2,1-8H3/t43?,44?,45?,46?,47?,48?,49?,50?,51-,52-,61+,62-,63+,64+,65-,66-,67?,68+/m1/s1.
What are the key properties of [2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate?
[2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate has a molecular weight of 1479.53 g/mol, XLogP of -1.36, 52 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-6-[(2R,3R,4S,5R)-4,5,6-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propyl] but-2-enoate is sourced from PubChem (CID 141469568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).