[2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate

C27H44O15 — CID 18689299

IUPAC[2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(CO)C(OCC(O)COC(=O)C(=C)C)C(OCC(O)COC(=O)C(=C)C)C(O)CO
InChIInChI=1S/C27H44O15/c1-15(2)25(34)40-12-18(30)9-37-22(8-29)24(39-11-20(32)14-42-27(36)17(5)6)23(21(33)7-28)38-10-19(31)13-41-26(35)16(3)4/h18-24,28-33H,1,3,5,7-14H2,2,4,6H3
InChIKeyNHZTUIZNJRIJDM-UHFFFAOYSA-N
MW608.63 g/mol
LogP-2.07
Rot. Bonds23

About [2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate

[2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate (PubChem CID 18689299) has the molecular formula C27H44O15 and a molecular weight of 608.63 g/mol. Its IUPAC name is [2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate
PubChem CID18689299
Molecular FormulaC27H44O15
Molecular Weight608.63 g/mol
Exact Mass608.27
IUPAC Name[2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(CO)C(OCC(O)COC(=O)C(=C)C)C(OCC(O)COC(=O)C(=C)C)C(O)CO
InChIInChI=1S/C27H44O15/c1-15(2)25(34)40-12-18(30)9-37-22(8-29)24(39-11-20(32)14-42-27(36)17(5)6)23(21(33)7-28)38-10-19(31)13-41-26(35)16(3)4/h18-24,28-33H,1,3,5,7-14H2,2,4,6H3
InChIKeyNHZTUIZNJRIJDM-UHFFFAOYSA-N
XLogP-2.07
TPSA227.97 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 5-2.07
H-Bond Donors ≤ 56
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 [2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate
CID 87523431
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
[3-hydroxy-2-(methylamino)propyl] 2-methylprop-2-enoate
CID 147479028
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate (CID 18689299) is [2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COC(CO)C(OCC(O)COC(=O)C(=C)C)C(OCC(O)COC(=O)C(=C)C)C(O)CO.
What is the InChIKey of [2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate?
The InChIKey is NHZTUIZNJRIJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O15/c1-15(2)25(34)40-12-18(30)9-37-22(8-29)24(39-11-20(32)14-42-27(36)17(5)6)23(21(33)7-28)38-10-19(31)13-41-26(35)16(3)4/h18-24,28-33H,1,3,5,7-14H2,2,4,6H3.
What are the key properties of [2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate?
[2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate has a molecular weight of 608.63 g/mol, XLogP of -2.07, 23 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 18689299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).