(5Z)-5-[(1S,4S,5R,8S,9S,13R)-4,9-dimethyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one

C19H23NO5 — CID 163195013

IUPAC(5Z)-5-[(1S,4S,5R,8S,9S,13R)-4,9-dimethyl-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\OC23O[C@H]4CC([C@H]2[C@@H]1C)N1CC[C@@H]3[C@@]41C
InChIInChI=1S/C19H23NO5/c1-8-13-10-7-12-18(3)11(5-6-20(10)18)19(13,24-12)25-15(8)16-14(22-4)9(2)17(21)23-16/h8,10-13H,5-7H2,1-4H3/b16-15-/t8-,10?,11+,12-,13+,18-,19?/m0/s1
InChIKeyDXTOAXQEIBYHNK-RQMAOBETSA-N
MW345.40 g/mol
LogP1.92
Rot. Bonds1

About (5Z)-5-[(1S,4S,5R,8S,9S,13R)-4,9-dimethyl-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,4S,5R,8S,9S,13R)-4,9-dimethyl-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 163195013) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is (5Z)-5-[(1S,4S,5R,8S,9S,13R)-4,9-dimethyl-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,4S,5R,8S,9S,13R)-4,9-dimethyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
PubChem CID163195013
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name(5Z)-5-[(1S,4S,5R,8S,9S,13R)-4,9-dimethyl-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\OC23O[C@H]4CC([C@H]2[C@@H]1C)N1CC[C@@H]3[C@@]41C
InChIInChI=1S/C19H23NO5/c1-8-13-10-7-12-18(3)11(5-6-20(10)18)19(13,24-12)25-15(8)16-14(22-4)9(2)17(21)23-16/h8,10-13H,5-7H2,1-4H3/b16-15-/t8-,10?,11+,12-,13+,18-,19?/m0/s1
InChIKeyDXTOAXQEIBYHNK-RQMAOBETSA-N
XLogP1.92
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5Z)-5-[(1S,4S,5R,8S,9S,13R)-4,9-dimethyl-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,4S,5R,8S,9S,13R)-4,9-dimethyl-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,4S,5R,8S,9S,13R)-4,9-dimethyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one (CID 163195013) is (5Z)-5-[(1S,4S,5R,8S,9S,13R)-4,9-dimethyl-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,4S,5R,8S,9S,13R)-4,9-dimethyl-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,4S,5R,8S,9S,13R)-4,9-dimethyl-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\OC23O[C@H]4CC([C@H]2[C@@H]1C)N1CC[C@@H]3[C@@]41C.
What is the InChIKey of (5Z)-5-[(1S,4S,5R,8S,9S,13R)-4,9-dimethyl-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 DXTOAXQEIBYHNK-RQMAOBETSA-N. The full InChI is InChI=1S/C19H23NO5/c1-8-13-10-7-12-18(3)11(5-6-20(10)18)19(13,24-12)25-15(8)16-14(22-4)9(2)17(21)23-16/h8,10-13H,5-7H2,1-4H3/b16-15-/t8-,10?,11+,12-,13+,18-,19?/m0/s1.
What are the key properties of (5Z)-5-[(1S,4S,5R,8S,9S,13R)-4,9-dimethyl-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,4S,5R,8S,9S,13R)-4,9-dimethyl-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 345.40 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1S,4S,5R,8S,9S,13R)-4,9-dimethyl-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 163195013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).