[3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate

C33H62O10 — CID 45271872

IUPAC[3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H62O10/c1-3-5-7-9-11-13-15-17-19-21-28(35)40-24-26(42-33-32(39)31(38)30(37)27(23-34)43-33)25-41-29(36)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-34,37-39H,3-25H2,1-2H3/t27-,30-,31+,32-,33-/m1/s1
InChIKeyQGHNYVMYHGNIKH-MLQAKRBISA-N
MW618.85 g/mol
LogP5.10
Rot. Bonds27

About [3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate

[3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate (PubChem CID 45271872) has the molecular formula C33H62O10 and a molecular weight of 618.85 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate.

Molecular Properties

Compound Name[3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
PubChem CID45271872
Molecular FormulaC33H62O10
Molecular Weight618.85 g/mol
Exact Mass618.43
IUPAC Name[3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H62O10/c1-3-5-7-9-11-13-15-17-19-21-28(35)40-24-26(42-33-32(39)31(38)30(37)27(23-34)43-33)25-41-29(36)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-34,37-39H,3-25H2,1-2H3/t27-,30-,31+,32-,33-/m1/s1
InChIKeyQGHNYVMYHGNIKH-MLQAKRBISA-N
XLogP5.10
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.85
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate?
The IUPAC name of [3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate (CID 45271872) is [3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate.
What is the SMILES notation for [3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate?
The canonical SMILES for [3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate?
The InChIKey is QGHNYVMYHGNIKH-MLQAKRBISA-N. The full InChI is InChI=1S/C33H62O10/c1-3-5-7-9-11-13-15-17-19-21-28(35)40-24-26(42-33-32(39)31(38)30(37)27(23-34)43-33)25-41-29(36)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-34,37-39H,3-25H2,1-2H3/t27-,30-,31+,32-,33-/m1/s1.
What are the key properties of [3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate?
[3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate has a molecular weight of 618.85 g/mol, XLogP of 5.10, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate is sourced from PubChem (CID 45271872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).