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

C22H29NO6 — CID 46889689

IUPAC(5Z)-5-[(1S,4R)-9-[(3S)-3-hydroxybutyl]-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)N1CCC3C41CC[C@H](C)O
InChIInChI=1S/C22H29NO6/c1-10(24)5-7-21-14-6-8-23(21)13-9-15(21)28-22(14)16(13)11(2)18(29-22)19-17(26-4)12(3)20(25)27-19/h10-11,13-16,24H,5-9H2,1-4H3/b19-18-/t10-,11?,13?,14?,15?,16?,21?,22?/m0/s1
InChIKeyCNEADBPJIPHAPD-YWFFWECBSA-N
MW403.48 g/mol
LogP2.06
Rot. Bonds4

About (5Z)-5-[(1S,4R)-9-[(3S)-3-hydroxybutyl]-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-[(3S)-3-hydroxybutyl]-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 46889689) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is (5Z)-5-[(1S,4R)-9-[(3S)-3-hydroxybutyl]-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-[(3S)-3-hydroxybutyl]-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 CID46889689
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name(5Z)-5-[(1S,4R)-9-[(3S)-3-hydroxybutyl]-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)N1CCC3C41CC[C@H](C)O
InChIInChI=1S/C22H29NO6/c1-10(24)5-7-21-14-6-8-23(21)13-9-15(21)28-22(14)16(13)11(2)18(29-22)19-17(26-4)12(3)20(25)27-19/h10-11,13-16,24H,5-9H2,1-4H3/b19-18-/t10-,11?,13?,14?,15?,16?,21?,22?/m0/s1
InChIKeyCNEADBPJIPHAPD-YWFFWECBSA-N
XLogP2.06
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5Z)-5-[(1S,4R)-9-[(3S)-3-hydroxybutyl]-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-[(3S)-3-hydroxybutyl]-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-[(3S)-3-hydroxybutyl]-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 46889689) is (5Z)-5-[(1S,4R)-9-[(3S)-3-hydroxybutyl]-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-[(3S)-3-hydroxybutyl]-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-[(3S)-3-hydroxybutyl]-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)N1CCC3C41CC[C@H](C)O.
What is the InChIKey of (5Z)-5-[(1S,4R)-9-[(3S)-3-hydroxybutyl]-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 CNEADBPJIPHAPD-YWFFWECBSA-N. The full InChI is InChI=1S/C22H29NO6/c1-10(24)5-7-21-14-6-8-23(21)13-9-15(21)28-22(14)16(13)11(2)18(29-22)19-17(26-4)12(3)20(25)27-19/h10-11,13-16,24H,5-9H2,1-4H3/b19-18-/t10-,11?,13?,14?,15?,16?,21?,22?/m0/s1.
What are the key properties of (5Z)-5-[(1S,4R)-9-[(3S)-3-hydroxybutyl]-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-[(3S)-3-hydroxybutyl]-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 403.48 g/mol, XLogP of 2.06, 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-[(3S)-3-hydroxybutyl]-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 46889689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).