[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate

C24H44O12 — CID 78387808

IUPAC[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1(C2(CO)OC(CO)C(O)C2O)OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(28)36-24(22(33)20(31)18(29)15(12-25)35-24)23(14-27)21(32)19(30)16(13-26)34-23/h15-16,18-22,25-27,29-33H,2-14H2,1H3
InChIKeyGCSPRLPXTPMSTL-UHFFFAOYSA-N
MW524.60 g/mol
LogP-1.54
Rot. Bonds15

About [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate

[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate (PubChem CID 78387808) has the molecular formula C24H44O12 and a molecular weight of 524.60 g/mol. Its IUPAC name is [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate.

Molecular Properties

Compound Name[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate
PubChem CID78387808
Molecular FormulaC24H44O12
Molecular Weight524.60 g/mol
Exact Mass524.28
IUPAC Name[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1(C2(CO)OC(CO)C(O)C2O)OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(28)36-24(22(33)20(31)18(29)15(12-25)35-24)23(14-27)21(32)19(30)16(13-26)34-23/h15-16,18-22,25-27,29-33H,2-14H2,1H3
InChIKeyGCSPRLPXTPMSTL-UHFFFAOYSA-N
XLogP-1.54
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 5-1.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Monensin
CID 441145
Nigericin
CID 34230
Sucrose Stearate
CID 66895039
Sorbitan Isostearate
CID 91886584
Sucrose Palmitate
CID 21140494
3-alpha-Mycarosylerythronolide B
CID 441108
beta-D-Fructofuranosyl alpha-D-glucopyranoside dihexadecanoate
CID 117574
Sorbitan Triisostearate
CID 171343
beta-D-Fructofuranosyl-alpha-D-glucopyranoside, monododecanoate
CID 5360776
Saccharose distearate
CID 5360827
Sucrose Dilaurate
CID 5484289
Sucrose, trilaurate
CID 44146249

Frequently Asked Questions

What is the IUPAC name of [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate?
The IUPAC name of [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate (CID 78387808) is [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate.
What is the SMILES notation for [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate?
The canonical SMILES for [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1(C2(CO)OC(CO)C(O)C2O)OC(CO)C(O)C(O)C1O.
What is the InChIKey of [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate?
The InChIKey is GCSPRLPXTPMSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(28)36-24(22(33)20(31)18(29)15(12-25)35-24)23(14-27)21(32)19(30)16(13-26)34-23/h15-16,18-22,25-27,29-33H,2-14H2,1H3.
What are the key properties of [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate?
[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate has a molecular weight of 524.60 g/mol, XLogP of -1.54, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dodecanoate is sourced from PubChem (CID 78387808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).