9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane

C20H25NO8 — CID 559268

IUPAC9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane
SMILESO=[N+]([O-])C1C(OC2CCCCO2)CC2(CC1c1ccc3c(c1)OCO3)OCCO2
InChIInChI=1S/C20H25NO8/c22-21(23)19-14(13-4-5-15-16(9-13)26-12-25-15)10-20(27-7-8-28-20)11-17(19)29-18-3-1-2-6-24-18/h4-5,9,14,17-19H,1-3,6-8,10-12H2
InChIKeyQKFLCQHUSMQBKJ-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.59
Rot. Bonds4

About 9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane

9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane (PubChem CID 559268) has the molecular formula C20H25NO8 and a molecular weight of 407.42 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane
PubChem CID559268
Molecular FormulaC20H25NO8
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Name9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane
SMILESO=[N+]([O-])C1C(OC2CCCCO2)CC2(CC1c1ccc3c(c1)OCO3)OCCO2
InChIInChI=1S/C20H25NO8/c22-21(23)19-14(13-4-5-15-16(9-13)26-12-25-15)10-20(27-7-8-28-20)11-17(19)29-18-3-1-2-6-24-18/h4-5,9,14,17-19H,1-3,6-8,10-12H2
InChIKeyQKFLCQHUSMQBKJ-UHFFFAOYSA-N
XLogP2.59
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[(8R,9S)-9-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]benzamide
CID 7348526
tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate
CID 11199282
5-(oxolan-2-yl)-1,3-benzodioxole
CID 10035471
(1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
CID 13304985
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
2-(3,5-dinitrophenoxy)oxane
CID 71368751
[2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
CID 18003674
(2S)-2-[[(1S,6S)-8-tricyclo[4.3.1.01,6]dec-3-enyl]oxy]oxane
CID 98518565
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
CID 90828925
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane (CID 559268) is 9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane is O=[N+]([O-])C1C(OC2CCCCO2)CC2(CC1c1ccc3c(c1)OCO3)OCCO2.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane?
The InChIKey is QKFLCQHUSMQBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO8/c22-21(23)19-14(13-4-5-15-16(9-13)26-12-25-15)10-20(27-7-8-28-20)11-17(19)29-18-3-1-2-6-24-18/h4-5,9,14,17-19H,1-3,6-8,10-12H2.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane?
9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane has a molecular weight of 407.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 559268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).