(3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane

C10H17NO4 — CID 129188333

IUPAC(3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane
SMILESO=[N+]([O-])CC[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C10H17NO4/c12-11(13)7-4-9-8-14-10(15-9)5-2-1-3-6-10/h9H,1-8H2/t9-/m0/s1
InChIKeyXCVSMLTZTCMDJR-VIFPVBQESA-N
MW215.25 g/mol
LogP1.73
Rot. Bonds3

About (3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane

(3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 129188333) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane
PubChem CID129188333
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane
SMILESO=[N+]([O-])CC[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C10H17NO4/c12-11(13)7-4-9-8-14-10(15-9)5-2-1-3-6-10/h9H,1-8H2/t9-/m0/s1
InChIKeyXCVSMLTZTCMDJR-VIFPVBQESA-N
XLogP1.73
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 (3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane (CID 129188333) is (3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane is O=[N+]([O-])CC[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is XCVSMLTZTCMDJR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17NO4/c12-11(13)7-4-9-8-14-10(15-9)5-2-1-3-6-10/h9H,1-8H2/t9-/m0/s1.
What are the key properties of (3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane?
(3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 215.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 129188333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).