[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate

C50H90O13 — CID 87834280

IUPAC[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](O)CO[C@@H]1C1(CO)OCCO1.CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C26H46O7.C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)33-24-22(28)20-30-25(24)26(21-27)31-18-19-32-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)30-21(18-25)24-23(28)20(26)19-29-24/h9-10,22,24-25,27-28H,2-8,11-21H2,1H3;9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b2*10-9-/t22-,24+,25-;20-,21+,23+,24+/m00/s1
InChIKeyTXCJKSYRBAXJCN-RAJIJIOMSA-N
MW899.26 g/mol
LogP8.48
Rot. Bonds36

About [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate

[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate (PubChem CID 87834280) has the molecular formula C50H90O13 and a molecular weight of 899.26 g/mol. Its IUPAC name is [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate
PubChem CID87834280
Molecular FormulaC50H90O13
Molecular Weight899.26 g/mol
Exact Mass898.64
IUPAC Name[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](O)CO[C@@H]1C1(CO)OCCO1.CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C26H46O7.C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)33-24-22(28)20-30-25(24)26(21-27)31-18-19-32-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)30-21(18-25)24-23(28)20(26)19-29-24/h9-10,22,24-25,27-28H,2-8,11-21H2,1H3;9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b2*10-9-/t22-,24+,25-;20-,21+,23+,24+/m00/s1
InChIKeyTXCJKSYRBAXJCN-RAJIJIOMSA-N
XLogP8.48
TPSA190.67 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.26
LogP ≤ 58.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate
CID 57060578
acetaldehyde;[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 87499544
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexacosanoate
CID 91258626
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;2-methyloxirane
CID 22880258
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol
CID 87500637
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethenone
CID 87874939
[(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate
CID 87564209
[(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate
CID 87675038
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol
CID 67708398
[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate
CID 70430892
[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate
CID 88604975
bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid)
CID 71310083

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate (CID 87834280) is [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](O)CO[C@@H]1C1(CO)OCCO1.CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O.
What is the InChIKey of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate?
The InChIKey is TXCJKSYRBAXJCN-RAJIJIOMSA-N. The full InChI is InChI=1S/C26H46O7.C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)33-24-22(28)20-30-25(24)26(21-27)31-18-19-32-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)30-21(18-25)24-23(28)20(26)19-29-24/h9-10,22,24-25,27-28H,2-8,11-21H2,1H3;9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b2*10-9-/t22-,24+,25-;20-,21+,23+,24+/m00/s1.
What are the key properties of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate?
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate has a molecular weight of 899.26 g/mol, XLogP of 8.48, 36 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 87834280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).