(3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol

C19H29NO8 — CID 23265150

IUPAC(3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
SMILESO=[N+]([O-])C[C@@]1(O)[C@@H](C2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C19H29NO8/c21-19(12-20(22)23)14(13-11-24-17(26-13)7-3-1-4-8-17)25-16-15(19)27-18(28-16)9-5-2-6-10-18/h13-16,21H,1-12H2/t13?,14-,15+,16-,19-/m1/s1
InChIKeyYMKQCSKTCYVRBC-MHGNSNQHSA-N
MW399.44 g/mol
LogP1.87
Rot. Bonds3

About (3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol

(3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol (PubChem CID 23265150) has the molecular formula C19H29NO8 and a molecular weight of 399.44 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
PubChem CID23265150
Molecular FormulaC19H29NO8
Molecular Weight399.44 g/mol
Exact Mass399.19
IUPAC Name(3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
SMILESO=[N+]([O-])C[C@@]1(O)[C@@H](C2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C19H29NO8/c21-19(12-20(22)23)14(13-11-24-17(26-13)7-3-1-4-8-17)25-16-15(19)27-18(28-16)9-5-2-6-10-18/h13-16,21H,1-12H2/t13?,14-,15+,16-,19-/m1/s1
InChIKeyYMKQCSKTCYVRBC-MHGNSNQHSA-N
XLogP1.87
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
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'}

Analyze (3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The IUPAC name of (3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol (CID 23265150) is (3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol.
What is the SMILES notation for (3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The canonical SMILES for (3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol is O=[N+]([O-])C[C@@]1(O)[C@@H](C2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of (3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The InChIKey is YMKQCSKTCYVRBC-MHGNSNQHSA-N. The full InChI is InChI=1S/C19H29NO8/c21-19(12-20(22)23)14(13-11-24-17(26-13)7-3-1-4-8-17)25-16-15(19)27-18(28-16)9-5-2-6-10-18/h13-16,21H,1-12H2/t13?,14-,15+,16-,19-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
(3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol has a molecular weight of 399.44 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(nitromethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol is sourced from PubChem (CID 23265150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).