5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one

C27H37NO5 — CID 162807227

IUPAC5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCOC1=C(C)C(=O)OC1=C1OC2=CC3C=CC4(CCCC(C(O)CCC(C)C)N4C3)C2C1C
InChIInChI=1S/C27H37NO5/c1-15(2)8-9-20(29)19-7-6-11-27-12-10-18(14-28(19)27)13-21-22(27)16(3)24(32-21)25-23(31-5)17(4)26(30)33-25/h10,12-13,15-16,18-20,22,29H,6-9,11,14H2,1-5H3
InChIKeyZJWCXXAMOLGSOZ-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.43
Rot. Bonds5

About 5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one

5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one (PubChem CID 162807227) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is 5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one.

Molecular Properties

Compound Name5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one
PubChem CID162807227
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCOC1=C(C)C(=O)OC1=C1OC2=CC3C=CC4(CCCC(C(O)CCC(C)C)N4C3)C2C1C
InChIInChI=1S/C27H37NO5/c1-15(2)8-9-20(29)19-7-6-11-27-12-10-18(14-28(19)27)13-21-22(27)16(3)24(32-21)25-23(31-5)17(4)26(30)33-25/h10,12-13,15-16,18-20,22,29H,6-9,11,14H2,1-5H3
InChIKeyZJWCXXAMOLGSOZ-UHFFFAOYSA-N
XLogP4.43
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The IUPAC name of 5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one (CID 162807227) is 5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one.
What is the SMILES notation for 5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The canonical SMILES for 5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one is COC1=C(C)C(=O)OC1=C1OC2=CC3C=CC4(CCCC(C(O)CCC(C)C)N4C3)C2C1C.
What is the InChIKey of 5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The InChIKey is ZJWCXXAMOLGSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5/c1-15(2)8-9-20(29)19-7-6-11-27-12-10-18(14-28(19)27)13-21-22(27)16(3)24(32-21)25-23(31-5)17(4)26(30)33-25/h10,12-13,15-16,18-20,22,29H,6-9,11,14H2,1-5H3.
What are the key properties of 5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one?
5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one has a molecular weight of 455.60 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one is sourced from PubChem (CID 162807227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).