8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one

C25H46O7 — CID 71109232

IUPAC8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one
SMILESCC(C)OCCCCCC(=O)C(C)OCC1(CO)CC(O)(C(C)C(=O)CCCCCO)C1
InChIInChI=1S/C25H46O7/c1-19(2)31-14-10-6-8-12-23(29)21(4)32-18-24(17-27)15-25(30,16-24)20(3)22(28)11-7-5-9-13-26/h19-21,26-27,30H,5-18H2,1-4H3
InChIKeyDWROXEHDRLUSCW-UHFFFAOYSA-N
MW458.64 g/mol
LogP3.21
Rot. Bonds19

About 8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one

8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one (PubChem CID 71109232) has the molecular formula C25H46O7 and a molecular weight of 458.64 g/mol. Its IUPAC name is 8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one.

Molecular Properties

Compound Name8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one
PubChem CID71109232
Molecular FormulaC25H46O7
Molecular Weight458.64 g/mol
Exact Mass458.32
IUPAC Name8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one
SMILESCC(C)OCCCCCC(=O)C(C)OCC1(CO)CC(O)(C(C)C(=O)CCCCCO)C1
InChIInChI=1S/C25H46O7/c1-19(2)31-14-10-6-8-12-23(29)21(4)32-18-24(17-27)15-25(30,16-24)20(3)22(28)11-7-5-9-13-26/h19-21,26-27,30H,5-18H2,1-4H3
InChIKeyDWROXEHDRLUSCW-UHFFFAOYSA-N
XLogP3.21
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one?
The IUPAC name of 8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one (CID 71109232) is 8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one.
What is the SMILES notation for 8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one?
The canonical SMILES for 8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one is CC(C)OCCCCCC(=O)C(C)OCC1(CO)CC(O)(C(C)C(=O)CCCCCO)C1.
What is the InChIKey of 8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one?
The InChIKey is DWROXEHDRLUSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O7/c1-19(2)31-14-10-6-8-12-23(29)21(4)32-18-24(17-27)15-25(30,16-24)20(3)22(28)11-7-5-9-13-26/h19-21,26-27,30H,5-18H2,1-4H3.
What are the key properties of 8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one?
8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one has a molecular weight of 458.64 g/mol, XLogP of 3.21, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2-[1-hydroxy-3-(hydroxymethyl)-3-[(3-oxo-8-propan-2-yloxyoctan-2-yl)oxymethyl]cyclobutyl]octan-3-one is sourced from PubChem (CID 71109232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).