(3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one

C20H29NO7 — CID 101128557

IUPAC(3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one
SMILESO=C1O[C@H]([C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2COC3(CCCCC3)O2)C/C1=N/O
InChIInChI=1S/C20H29NO7/c22-18-13(21-23)11-14(25-18)16-17(28-20(27-16)9-5-2-6-10-20)15-12-24-19(26-15)7-3-1-4-8-19/h14-17,23H,1-12H2/b21-13-/t14-,15+,16+,17+/m0/s1
InChIKeyVYCXYOCRYROZNH-OQDKLNEQSA-N
MW395.45 g/mol
LogP2.65
Rot. Bonds2

About (3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one

(3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one (PubChem CID 101128557) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is (3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one.

Molecular Properties

Compound Name(3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one
PubChem CID101128557
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name(3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one
SMILESO=C1O[C@H]([C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2COC3(CCCCC3)O2)C/C1=N/O
InChIInChI=1S/C20H29NO7/c22-18-13(21-23)11-14(25-18)16-17(28-20(27-16)9-5-2-6-10-20)15-12-24-19(26-15)7-3-1-4-8-19/h14-17,23H,1-12H2/b21-13-/t14-,15+,16+,17+/m0/s1
InChIKeyVYCXYOCRYROZNH-OQDKLNEQSA-N
XLogP2.65
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one?
The IUPAC name of (3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one (CID 101128557) is (3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one.
What is the SMILES notation for (3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one?
The canonical SMILES for (3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one is O=C1O[C@H]([C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2COC3(CCCCC3)O2)C/C1=N/O.
What is the InChIKey of (3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one?
The InChIKey is VYCXYOCRYROZNH-OQDKLNEQSA-N. The full InChI is InChI=1S/C20H29NO7/c22-18-13(21-23)11-14(25-18)16-17(28-20(27-16)9-5-2-6-10-20)15-12-24-19(26-15)7-3-1-4-8-19/h14-17,23H,1-12H2/b21-13-/t14-,15+,16+,17+/m0/s1.
What are the key properties of (3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one?
(3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one has a molecular weight of 395.45 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S)-5-[(2R,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-2-yl]-3-hydroxyiminooxolan-2-one is sourced from PubChem (CID 101128557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).