(5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate

C23H42O7 — CID 3793212

IUPAC(5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(O)C(O)C12CO2
InChIInChI=1S/C23H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(24)30-22-20(27)18(25)19(26)21(28)23(22)16-29-23/h18-22,25-28H,2-16H2,1H3
InChIKeyQKRIPMSYZDZZOI-UHFFFAOYSA-N
MW430.58 g/mol
LogP2.61
Rot. Bonds15

About (5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate

(5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate (PubChem CID 3793212) has the molecular formula C23H42O7 and a molecular weight of 430.58 g/mol. Its IUPAC name is (5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate.

Molecular Properties

Compound Name(5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate
PubChem CID3793212
Molecular FormulaC23H42O7
Molecular Weight430.58 g/mol
Exact Mass430.29
IUPAC Name(5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(O)C(O)C12CO2
InChIInChI=1S/C23H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(24)30-22-20(27)18(25)19(26)21(28)23(22)16-29-23/h18-22,25-28H,2-16H2,1H3
InChIKeyQKRIPMSYZDZZOI-UHFFFAOYSA-N
XLogP2.61
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate?
The IUPAC name of (5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate (CID 3793212) is (5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate.
What is the SMILES notation for (5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate?
The canonical SMILES for (5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(O)C(O)C12CO2.
What is the InChIKey of (5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate?
The InChIKey is QKRIPMSYZDZZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(24)30-22-20(27)18(25)19(26)21(28)23(22)16-29-23/h18-22,25-28H,2-16H2,1H3.
What are the key properties of (5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate?
(5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate has a molecular weight of 430.58 g/mol, XLogP of 2.61, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl) hexadecanoate is sourced from PubChem (CID 3793212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).