[(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate

C37H51NO8 — CID 18397976

IUPAC[(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate
SMILESCC(=O)OC1C[C@@](C)(O)C2CC=C(C)C2[C@H]2OC(=O)[C@]3(C[C@@]45C=CC3(C)C4C3OC(=O)[C@@H](CN4CCCCC4)C3CC[C@@]5(C)O)C12
InChIInChI=1S/C37H51NO8/c1-20-9-10-24-26(20)29-27(25(44-21(2)39)17-34(24,4)42)37(32(41)46-29)19-36-14-13-33(37,3)30(36)28-22(11-12-35(36,5)43)23(31(40)45-28)18-38-15-7-6-8-16-38/h9,13-14,22-30,42-43H,6-8,10-12,15-19H2,1-5H3/t22?,23-,24?,25?,26?,27?,28?,29+,30?,33?,34+,35+,36-,37-/m0/s1
InChIKeyBMDQWPICGOIWPR-RWLBIGGVSA-N
MW637.81 g/mol
LogP3.95
Rot. Bonds3

About [(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate

[(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate (PubChem CID 18397976) has the molecular formula C37H51NO8 and a molecular weight of 637.81 g/mol. Its IUPAC name is [(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate.

Molecular Properties

Compound Name[(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate
PubChem CID18397976
Molecular FormulaC37H51NO8
Molecular Weight637.81 g/mol
Exact Mass637.36
IUPAC Name[(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate
SMILESCC(=O)OC1C[C@@](C)(O)C2CC=C(C)C2[C@H]2OC(=O)[C@]3(C[C@@]45C=CC3(C)C4C3OC(=O)[C@@H](CN4CCCCC4)C3CC[C@@]5(C)O)C12
InChIInChI=1S/C37H51NO8/c1-20-9-10-24-26(20)29-27(25(44-21(2)39)17-34(24,4)42)37(32(41)46-29)19-36-14-13-33(37,3)30(36)28-22(11-12-35(36,5)43)23(31(40)45-28)18-38-15-7-6-8-16-38/h9,13-14,22-30,42-43H,6-8,10-12,15-19H2,1-5H3/t22?,23-,24?,25?,26?,27?,28?,29+,30?,33?,34+,35+,36-,37-/m0/s1
InChIKeyBMDQWPICGOIWPR-RWLBIGGVSA-N
XLogP3.95
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.81
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate?
The IUPAC name of [(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate (CID 18397976) is [(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate.
What is the SMILES notation for [(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate?
The canonical SMILES for [(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate is CC(=O)OC1C[C@@](C)(O)C2CC=C(C)C2[C@H]2OC(=O)[C@]3(C[C@@]45C=CC3(C)C4C3OC(=O)[C@@H](CN4CCCCC4)C3CC[C@@]5(C)O)C12.
What is the InChIKey of [(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate?
The InChIKey is BMDQWPICGOIWPR-RWLBIGGVSA-N. The full InChI is InChI=1S/C37H51NO8/c1-20-9-10-24-26(20)29-27(25(44-21(2)39)17-34(24,4)42)37(32(41)46-29)19-36-14-13-33(37,3)30(36)28-22(11-12-35(36,5)43)23(31(40)45-28)18-38-15-7-6-8-16-38/h9,13-14,22-30,42-43H,6-8,10-12,15-19H2,1-5H3/t22?,23-,24?,25?,26?,27?,28?,29+,30?,33?,34+,35+,36-,37-/m0/s1.
What are the key properties of [(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate?
[(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate has a molecular weight of 637.81 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate is sourced from PubChem (CID 18397976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).