[(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate

C23H38O7 — CID 10622359

IUPAC[(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1CO[C@]2(COC(=O)C2)[C@H]1OC(=O)CCCCCCC
InChIInChI=1S/C23H38O7/c1-3-5-7-9-11-13-19(24)29-18-16-28-23(15-21(26)27-17-23)22(18)30-20(25)14-12-10-8-6-4-2/h18,22H,3-17H2,1-2H3/t18-,22+,23-/m1/s1
InChIKeyGWZPRINJEHDRNP-YFXJRYMSSA-N
MW426.55 g/mol
LogP4.25
Rot. Bonds14

About [(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate

[(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate (PubChem CID 10622359) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is [(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate.

Molecular Properties

Compound Name[(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate
PubChem CID10622359
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Name[(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1CO[C@]2(COC(=O)C2)[C@H]1OC(=O)CCCCCCC
InChIInChI=1S/C23H38O7/c1-3-5-7-9-11-13-19(24)29-18-16-28-23(15-21(26)27-17-23)22(18)30-20(25)14-12-10-8-6-4-2/h18,22H,3-17H2,1-2H3/t18-,22+,23-/m1/s1
InChIKeyGWZPRINJEHDRNP-YFXJRYMSSA-N
XLogP4.25
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate with MolForge

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Launch Full Analysis

Related Compounds

6-hexyl-3-methyl-(3S,3aS,6R,6aR)-perhydrofuro[3,4-b]furan-2,4-dione
CID 101515910
(3R,3aR,6R,6aS)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 101821092
[(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate
CID 10017667
(5R,6S)-9-Dodecyl-6-hydroxymethyl-1,7-dioxa-spiro[4.4]nonane-2,8-dione
CID 44276150
[2-Acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate
CID 162911237
5-Decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one
CID 162929241
(2R,3R,5S)-2-[(1R,2S)-1-hydroxy-2-methyl-6-oxoheptyl]-5-[(2R)-2-methyl-5-oxooxolan-2-yl]oxolane-3-carboxylic acid
CID 392900
Dihydrocanadensolide
CID 10998327
6-Butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 14635158
(5R)-5-butyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10868459
3-(2,4-Dimethyl-1,3-dioxolan-2-yl)-5-(pentyloxy-methyl)-3-propyltetrahydrofuran-2-one
CID 129756645
methyl 2-((2S,2'R,2''R,3''S,5'S,5''R)-5''-((2S,3S,5R)-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl)-5'-ethyl-2,3''-dimethyldodecahydro-[2,2':5',2''-terfuran]-5-yl)acetate
CID 154731525

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate?
The IUPAC name of [(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate (CID 10622359) is [(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate.
What is the SMILES notation for [(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate?
The canonical SMILES for [(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate is CCCCCCCC(=O)O[C@@H]1CO[C@]2(COC(=O)C2)[C@H]1OC(=O)CCCCCCC.
What is the InChIKey of [(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate?
The InChIKey is GWZPRINJEHDRNP-YFXJRYMSSA-N. The full InChI is InChI=1S/C23H38O7/c1-3-5-7-9-11-13-19(24)29-18-16-28-23(15-21(26)27-17-23)22(18)30-20(25)14-12-10-8-6-4-2/h18,22H,3-17H2,1-2H3/t18-,22+,23-/m1/s1.
What are the key properties of [(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate?
[(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate has a molecular weight of 426.55 g/mol, XLogP of 4.25, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4-octanoyloxy-8-oxo-1,7-dioxaspiro[4.4]nonan-3-yl] octanoate is sourced from PubChem (CID 10622359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).