1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate

C16H30O12 — CID 134284088

IUPAC1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate
SMILESO=C(CCCCC(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(O)CCCO
InChIInChI=1S/C16H30O12/c17-7-3-6-11(21)27-10(20)4-1-2-5-12(22)28-16(26)15(25)14(24)13(23)9(19)8-18/h9,11,13-19,21,23-26H,1-8H2/t9-,11?,13-,14+,15-,16?/m1/s1
InChIKeyPWZWHPUEGIDNFX-VVOGJUTDSA-N
MW414.40 g/mol
LogP-3.52
Rot. Bonds15

About 1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate

1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate (PubChem CID 134284088) has the molecular formula C16H30O12 and a molecular weight of 414.40 g/mol. Its IUPAC name is 1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate.

Molecular Properties

Compound Name1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate
PubChem CID134284088
Molecular FormulaC16H30O12
Molecular Weight414.40 g/mol
Exact Mass414.17
IUPAC Name1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate
SMILESO=C(CCCCC(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(O)CCCO
InChIInChI=1S/C16H30O12/c17-7-3-6-11(21)27-10(20)4-1-2-5-12(22)28-16(26)15(25)14(24)13(23)9(19)8-18/h9,11,13-19,21,23-26H,1-8H2/t9-,11?,13-,14+,15-,16?/m1/s1
InChIKeyPWZWHPUEGIDNFX-VVOGJUTDSA-N
XLogP-3.52
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500414.40
LogP ≤ 5-3.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111
bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid
CID 175347428
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate
CID 87374468
1-hydroxybutyl 6-hydroxyhexanoate
CID 87263583
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate
CID 87784619
6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate
CID 174628975
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl heptanoate
CID 140504504
bis(1-hydroxybutyl) hexanedioate
CID 88811322
azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87393097
1,4-dihydroxybutyl carbonochloridate
CID 91112318
bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol
CID 134284042

Frequently Asked Questions

What is the IUPAC name of 1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate?
The IUPAC name of 1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate (CID 134284088) is 1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate.
What is the SMILES notation for 1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate?
The canonical SMILES for 1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate is O=C(CCCCC(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(O)CCCO.
What is the InChIKey of 1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate?
The InChIKey is PWZWHPUEGIDNFX-VVOGJUTDSA-N. The full InChI is InChI=1S/C16H30O12/c17-7-3-6-11(21)27-10(20)4-1-2-5-12(22)28-16(26)15(25)14(24)13(23)9(19)8-18/h9,11,13-19,21,23-26H,1-8H2/t9-,11?,13-,14+,15-,16?/m1/s1.
What are the key properties of 1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate?
1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate has a molecular weight of 414.40 g/mol, XLogP of -3.52, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,4-dihydroxybutyl) 6-O-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] hexanedioate is sourced from PubChem (CID 134284088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).