propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate

C27H40N4O9 — CID 15459893

IUPACpropan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate
SMILESCC(C)OC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CN=[N+]=[N-])[C@H]3OC4(CCCCC4)O[C@H]32)[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C27H40N4O9/c1-15(2)34-25(33)23-21-18(37-27(40-21)11-7-4-8-12-27)16(36-23)13-29-24(32)22-20-19(17(35-22)14-30-31-28)38-26(39-20)9-5-3-6-10-26/h15-23H,3-14H2,1-2H3,(H,29,32)/t16-,17-,18-,19-,20-,21-,22-,23-/m1/s1
InChIKeyDHJFJGTWHVEHKA-BXJWAFQDSA-N
MW564.64 g/mol
LogP2.79
Rot. Bonds7

About propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate

propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate (PubChem CID 15459893) has the molecular formula C27H40N4O9 and a molecular weight of 564.64 g/mol. Its IUPAC name is propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate
PubChem CID15459893
Molecular FormulaC27H40N4O9
Molecular Weight564.64 g/mol
Exact Mass564.28
IUPAC Namepropan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate
SMILESCC(C)OC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CN=[N+]=[N-])[C@H]3OC4(CCCCC4)O[C@H]32)[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C27H40N4O9/c1-15(2)34-25(33)23-21-18(37-27(40-21)11-7-4-8-12-27)16(36-23)13-29-24(32)22-20-19(17(35-22)14-30-31-28)38-26(39-20)9-5-3-6-10-26/h15-23H,3-14H2,1-2H3,(H,29,32)/t16-,17-,18-,19-,20-,21-,22-,23-/m1/s1
InChIKeyDHJFJGTWHVEHKA-BXJWAFQDSA-N
XLogP2.79
TPSA159.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate?
The IUPAC name of propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate (CID 15459893) is propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate.
What is the SMILES notation for propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate?
The canonical SMILES for propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate is CC(C)OC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CN=[N+]=[N-])[C@H]3OC4(CCCCC4)O[C@H]32)[C@H]2OC3(CCCCC3)O[C@H]21.
What is the InChIKey of propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate?
The InChIKey is DHJFJGTWHVEHKA-BXJWAFQDSA-N. The full InChI is InChI=1S/C27H40N4O9/c1-15(2)34-25(33)23-21-18(37-27(40-21)11-7-4-8-12-27)16(36-23)13-29-24(32)22-20-19(17(35-22)14-30-31-28)38-26(39-20)9-5-3-6-10-26/h15-23H,3-14H2,1-2H3,(H,29,32)/t16-,17-,18-,19-,20-,21-,22-,23-/m1/s1.
What are the key properties of propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate?
propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3aR,4R,6R,6aR)-6-[[[(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbonyl]amino]methyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylate is sourced from PubChem (CID 15459893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).