1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol

C25H52O10 — CID 91313722

IUPAC1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol
SMILESCCCCCCCCC(CCC)OC(O)C(C)C(O)C(CCO)OC(O)C(O)C(O)C(O)CCO
InChIInChI=1S/C25H52O10/c1-4-6-7-8-9-10-12-18(11-5-2)34-24(32)17(3)21(29)20(14-16-27)35-25(33)23(31)22(30)19(28)13-15-26/h17-33H,4-16H2,1-3H3
InChIKeySPTUIZRHGCEZOA-UHFFFAOYSA-N
MW512.68 g/mol
LogP0.79
Rot. Bonds23

About 1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol

1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol (PubChem CID 91313722) has the molecular formula C25H52O10 and a molecular weight of 512.68 g/mol. Its IUPAC name is 1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol.

Molecular Properties

Compound Name1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol
PubChem CID91313722
Molecular FormulaC25H52O10
Molecular Weight512.68 g/mol
Exact Mass512.36
IUPAC Name1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol
SMILESCCCCCCCCC(CCC)OC(O)C(C)C(O)C(CCO)OC(O)C(O)C(O)C(O)CCO
InChIInChI=1S/C25H52O10/c1-4-6-7-8-9-10-12-18(11-5-2)34-24(32)17(3)21(29)20(14-16-27)35-25(33)23(31)22(30)19(28)13-15-26/h17-33H,4-16H2,1-3H3
InChIKeySPTUIZRHGCEZOA-UHFFFAOYSA-N
XLogP0.79
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 50.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol with MolForge

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Related Compounds

1-nonan-3-yloxyhexane-1,2,3,4,6-pentol
CID 90847173
1-decan-2-yloxyhexane-1,2,3,4,6-pentol
CID 91342707
tridecan-4-yloxymethanediol
CID 160683891
4-icosan-4-yloxyicosane
CID 87313284
1-octadecan-9-yloxyethanol
CID 167496272
4-hexadecan-5-yloxyhexadecane
CID 57069400
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
7-methyloctadecane-1,3,4-triol
CID 154366678
3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588

Frequently Asked Questions

What is the IUPAC name of 1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol?
The IUPAC name of 1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol (CID 91313722) is 1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol.
What is the SMILES notation for 1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol?
The canonical SMILES for 1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol is CCCCCCCCC(CCC)OC(O)C(C)C(O)C(CCO)OC(O)C(O)C(O)C(O)CCO.
What is the InChIKey of 1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol?
The InChIKey is SPTUIZRHGCEZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O10/c1-4-6-7-8-9-10-12-18(11-5-2)34-24(32)17(3)21(29)20(14-16-27)35-25(33)23(31)22(30)19(28)13-15-26/h17-33H,4-16H2,1-3H3.
What are the key properties of 1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol?
1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol has a molecular weight of 512.68 g/mol, XLogP of 0.79, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol is sourced from PubChem (CID 91313722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).