(5Z)-5-[(1S,4R)-9-[(1R)-1-hydroxybut-3-enyl]-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

C22H27NO6 — CID 46889721

IUPAC(5Z)-5-[(1S,4R)-9-[(1R)-1-hydroxybut-3-enyl]-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
SMILESC=CC[C@@H](O)C12C3CC4C5C(C)/C(=C6/OC(=O)C(C)=C6OC)OC5(O3)C1CCN42
InChIInChI=1S/C22H27NO6/c1-5-6-14(24)21-13-7-8-23(21)12-9-15(21)28-22(13)16(12)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h5,10,12-16,24H,1,6-9H2,2-4H3/b19-18-/t10?,12?,13?,14-,15?,16?,21?,22?/m1/s1
InChIKeyJSWHBVQUNCYCQO-PUVVSVFWSA-N
MW401.46 g/mol
LogP1.84
Rot. Bonds4

About (5Z)-5-[(1S,4R)-9-[(1R)-1-hydroxybut-3-enyl]-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-[(1R)-1-hydroxybut-3-enyl]-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 46889721) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is (5Z)-5-[(1S,4R)-9-[(1R)-1-hydroxybut-3-enyl]-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-[(1R)-1-hydroxybut-3-enyl]-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 CID46889721
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name(5Z)-5-[(1S,4R)-9-[(1R)-1-hydroxybut-3-enyl]-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
SMILESC=CC[C@@H](O)C12C3CC4C5C(C)/C(=C6/OC(=O)C(C)=C6OC)OC5(O3)C1CCN42
InChIInChI=1S/C22H27NO6/c1-5-6-14(24)21-13-7-8-23(21)12-9-15(21)28-22(13)16(12)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h5,10,12-16,24H,1,6-9H2,2-4H3/b19-18-/t10?,12?,13?,14-,15?,16?,21?,22?/m1/s1
InChIKeyJSWHBVQUNCYCQO-PUVVSVFWSA-N
XLogP1.84
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5Z)-5-[(1S,4R)-9-[(1R)-1-hydroxybut-3-enyl]-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-[(1R)-1-hydroxybut-3-enyl]-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-[(1R)-1-hydroxybut-3-enyl]-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 46889721) is (5Z)-5-[(1S,4R)-9-[(1R)-1-hydroxybut-3-enyl]-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-[(1R)-1-hydroxybut-3-enyl]-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-[(1R)-1-hydroxybut-3-enyl]-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 C=CC[C@@H](O)C12C3CC4C5C(C)/C(=C6/OC(=O)C(C)=C6OC)OC5(O3)C1CCN42.
What is the InChIKey of (5Z)-5-[(1S,4R)-9-[(1R)-1-hydroxybut-3-enyl]-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 JSWHBVQUNCYCQO-PUVVSVFWSA-N. The full InChI is InChI=1S/C22H27NO6/c1-5-6-14(24)21-13-7-8-23(21)12-9-15(21)28-22(13)16(12)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h5,10,12-16,24H,1,6-9H2,2-4H3/b19-18-/t10?,12?,13?,14-,15?,16?,21?,22?/m1/s1.
What are the key properties of (5Z)-5-[(1S,4R)-9-[(1R)-1-hydroxybut-3-enyl]-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-[(1R)-1-hydroxybut-3-enyl]-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 401.46 g/mol, XLogP of 1.84, 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-[(1R)-1-hydroxybut-3-enyl]-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 46889721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).