(3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]

C16H25N3O3 — CID 58492861

IUPAC(3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
SMILESCC(C)(C)OCC1=C[C@@H](N=[N+]=[N-])C2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C16H25N3O3/c1-15(2,3)20-10-11-9-12(18-19-17)14-13(11)21-16(22-14)7-5-4-6-8-16/h9,12-14H,4-8,10H2,1-3H3/t12-,13+,14?/m1/s1
InChIKeyLCOZTSCASPTIPM-AMIUJLCOSA-N
MW307.39 g/mol
LogP3.86
Rot. Bonds3

About (3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]

(3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] (PubChem CID 58492861) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane].

Molecular Properties

Compound Name(3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
PubChem CID58492861
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
SMILESCC(C)(C)OCC1=C[C@@H](N=[N+]=[N-])C2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C16H25N3O3/c1-15(2,3)20-10-11-9-12(18-19-17)14-13(11)21-16(22-14)7-5-4-6-8-16/h9,12-14H,4-8,10H2,1-3H3/t12-,13+,14?/m1/s1
InChIKeyLCOZTSCASPTIPM-AMIUJLCOSA-N
XLogP3.86
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3aS,6S)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
CID 91346649
(3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 10445071

Frequently Asked Questions

What is the IUPAC name of (3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]?
The IUPAC name of (3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] (CID 58492861) is (3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane].
What is the SMILES notation for (3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]?
The canonical SMILES for (3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] is CC(C)(C)OCC1=C[C@@H](N=[N+]=[N-])C2OC3(CCCCC3)O[C@@H]12.
What is the InChIKey of (3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]?
The InChIKey is LCOZTSCASPTIPM-AMIUJLCOSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-15(2,3)20-10-11-9-12(18-19-17)14-13(11)21-16(22-14)7-5-4-6-8-16/h9,12-14H,4-8,10H2,1-3H3/t12-,13+,14?/m1/s1.
What are the key properties of (3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]?
(3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] has a molecular weight of 307.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R)-6-azido-4-[(2-methylpropan-2-yl)oxymethyl]spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] is sourced from PubChem (CID 58492861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).