[(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate

C32H58O8 — CID 87564209

IUPAC[(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCCCCC)CO[C@@H]1C1(CO)OCCO1
InChIInChI=1S/C32H58O8/c1-3-5-7-9-11-13-15-17-19-21-28(34)39-27-25-36-31(32(26-33)37-23-24-38-32)30(27)40-29(35)22-20-18-16-14-12-10-8-6-4-2/h27,30-31,33H,3-26H2,1-2H3/t27-,30+,31-/m0/s1
InChIKeyXEXMRXKZPBHJCQ-XTHXZNCLSA-N
MW570.81 g/mol
LogP6.79
Rot. Bonds24

About [(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate

[(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate (PubChem CID 87564209) has the molecular formula C32H58O8 and a molecular weight of 570.81 g/mol. Its IUPAC name is [(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate
PubChem CID87564209
Molecular FormulaC32H58O8
Molecular Weight570.81 g/mol
Exact Mass570.41
IUPAC Name[(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCCCCC)CO[C@@H]1C1(CO)OCCO1
InChIInChI=1S/C32H58O8/c1-3-5-7-9-11-13-15-17-19-21-28(34)39-27-25-36-31(32(26-33)37-23-24-38-32)30(27)40-29(35)22-20-18-16-14-12-10-8-6-4-2/h27,30-31,33H,3-26H2,1-2H3/t27-,30+,31-/m0/s1
InChIKeyXEXMRXKZPBHJCQ-XTHXZNCLSA-N
XLogP6.79
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate with MolForge

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Related Compounds

[(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
[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate
CID 88604975
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
[(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate
CID 129236024
[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 11320591
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117
[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 166042579
[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
CID 129219687
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
[(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate
CID 87675038
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate?
The IUPAC name of [(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate (CID 87564209) is [(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate.
What is the SMILES notation for [(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate?
The canonical SMILES for [(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCCCCC)CO[C@@H]1C1(CO)OCCO1.
What is the InChIKey of [(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate?
The InChIKey is XEXMRXKZPBHJCQ-XTHXZNCLSA-N. The full InChI is InChI=1S/C32H58O8/c1-3-5-7-9-11-13-15-17-19-21-28(34)39-27-25-36-31(32(26-33)37-23-24-38-32)30(27)40-29(35)22-20-18-16-14-12-10-8-6-4-2/h27,30-31,33H,3-26H2,1-2H3/t27-,30+,31-/m0/s1.
What are the key properties of [(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate?
[(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate has a molecular weight of 570.81 g/mol, XLogP of 6.79, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate is sourced from PubChem (CID 87564209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).