(5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one

C23H27NO6 — CID 46889687

IUPAC(5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCOC1=C(C)C(=O)O/C1=C1\OC23OC4CC(C2C1C)N1CCC3C41/C=C/C=C/CO
InChIInChI=1S/C23H27NO6/c1-12-17-14-11-16-22(8-5-4-6-10-25)15(7-9-24(14)22)23(17,29-16)30-19(12)20-18(27-3)13(2)21(26)28-20/h4-6,8,12,14-17,25H,7,9-11H2,1-3H3/b6-4+,8-5+,20-19-
InChIKeyINGCLLMQGYHZLU-VAFYZIIJSA-N
MW413.47 g/mol
LogP2.00
Rot. Bonds4

About (5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one

(5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one (PubChem CID 46889687) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
PubChem CID46889687
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCOC1=C(C)C(=O)O/C1=C1\OC23OC4CC(C2C1C)N1CCC3C41/C=C/C=C/CO
InChIInChI=1S/C23H27NO6/c1-12-17-14-11-16-22(8-5-4-6-10-25)15(7-9-24(14)22)23(17,29-16)30-19(12)20-18(27-3)13(2)21(26)28-20/h4-6,8,12,14-17,25H,7,9-11H2,1-3H3/b6-4+,8-5+,20-19-
InChIKeyINGCLLMQGYHZLU-VAFYZIIJSA-N
XLogP2.00
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?
The IUPAC name of (5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one (CID 46889687) is (5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?
The canonical SMILES for (5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one is COC1=C(C)C(=O)O/C1=C1\OC23OC4CC(C2C1C)N1CCC3C41/C=C/C=C/CO.
What is the InChIKey of (5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?
The InChIKey is INGCLLMQGYHZLU-VAFYZIIJSA-N. The full InChI is InChI=1S/C23H27NO6/c1-12-17-14-11-16-22(8-5-4-6-10-25)15(7-9-24(14)22)23(17,29-16)30-19(12)20-18(27-3)13(2)21(26)28-20/h4-6,8,12,14-17,25H,7,9-11H2,1-3H3/b6-4+,8-5+,20-19-.
What are the key properties of (5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?
(5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one has a molecular weight of 413.47 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1S,4R)-9-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one is sourced from PubChem (CID 46889687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).