[(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate

C20H32O9 — CID 11796171

IUPAC[(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]([C@@H](OC(C)=O)C(C)(C)O)OC2(CCCC2)O[C@@H]1[C@H](C)OC(C)=O
InChIInChI=1S/C20H32O9/c1-11(25-12(2)21)15-16(26-13(3)22)17(18(19(5,6)24)27-14(4)23)29-20(28-15)9-7-8-10-20/h11,15-18,24H,7-10H2,1-6H3/t11-,15+,16-,17+,18+/m0/s1
InChIKeyZGIRIHZSBNVAKL-AHSWMOHISA-N
MW416.47 g/mol
LogP1.63
Rot. Bonds6

About [(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate

[(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate (PubChem CID 11796171) has the molecular formula C20H32O9 and a molecular weight of 416.47 g/mol. Its IUPAC name is [(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate.

Molecular Properties

Compound Name[(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate
PubChem CID11796171
Molecular FormulaC20H32O9
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name[(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]([C@@H](OC(C)=O)C(C)(C)O)OC2(CCCC2)O[C@@H]1[C@H](C)OC(C)=O
InChIInChI=1S/C20H32O9/c1-11(25-12(2)21)15-16(26-13(3)22)17(18(19(5,6)24)27-14(4)23)29-20(28-15)9-7-8-10-20/h11,15-18,24H,7-10H2,1-6H3/t11-,15+,16-,17+,18+/m0/s1
InChIKeyZGIRIHZSBNVAKL-AHSWMOHISA-N
XLogP1.63
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate?
The IUPAC name of [(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate (CID 11796171) is [(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate.
What is the SMILES notation for [(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate?
The canonical SMILES for [(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate is CC(=O)O[C@@H]1[C@H]([C@@H](OC(C)=O)C(C)(C)O)OC2(CCCC2)O[C@@H]1[C@H](C)OC(C)=O.
What is the InChIKey of [(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate?
The InChIKey is ZGIRIHZSBNVAKL-AHSWMOHISA-N. The full InChI is InChI=1S/C20H32O9/c1-11(25-12(2)21)15-16(26-13(3)22)17(18(19(5,6)24)27-14(4)23)29-20(28-15)9-7-8-10-20/h11,15-18,24H,7-10H2,1-6H3/t11-,15+,16-,17+,18+/m0/s1.
What are the key properties of [(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate?
[(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate has a molecular weight of 416.47 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S,9R)-7-[(1S)-1-acetyloxyethyl]-9-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-6,10-dioxaspiro[4.5]decan-8-yl] acetate is sourced from PubChem (CID 11796171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).