(5Z)-5-[(1S,4R)-9-(hydroxymethyl)-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

C19H23NO6 — CID 46889758

IUPAC(5Z)-5-[(1S,4R)-9-(hydroxymethyl)-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)N1CCC3C41CO
InChIInChI=1S/C19H23NO6/c1-8-13-10-6-12-18(7-21)11(4-5-20(10)18)19(13,25-12)26-15(8)16-14(23-3)9(2)17(22)24-16/h8,10-13,21H,4-7H2,1-3H3/b16-15-
InChIKeyKRVBAKCHGBGKIW-NXVVXOECSA-N
MW361.39 g/mol
LogP0.89
Rot. Bonds2

About (5Z)-5-[(1S,4R)-9-(hydroxymethyl)-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-(hydroxymethyl)-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 46889758) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is (5Z)-5-[(1S,4R)-9-(hydroxymethyl)-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-(hydroxymethyl)-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 CID46889758
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(5Z)-5-[(1S,4R)-9-(hydroxymethyl)-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)N1CCC3C41CO
InChIInChI=1S/C19H23NO6/c1-8-13-10-6-12-18(7-21)11(4-5-20(10)18)19(13,25-12)26-15(8)16-14(23-3)9(2)17(22)24-16/h8,10-13,21H,4-7H2,1-3H3/b16-15-
InChIKeyKRVBAKCHGBGKIW-NXVVXOECSA-N
XLogP0.89
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5Z)-5-[(1S,4R)-9-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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 46889758) is (5Z)-5-[(1S,4R)-9-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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)N1CCC3C41CO.
What is the InChIKey of (5Z)-5-[(1S,4R)-9-(hydroxymethyl)-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 KRVBAKCHGBGKIW-NXVVXOECSA-N. The full InChI is InChI=1S/C19H23NO6/c1-8-13-10-6-12-18(7-21)11(4-5-20(10)18)19(13,25-12)26-15(8)16-14(23-3)9(2)17(22)24-16/h8,10-13,21H,4-7H2,1-3H3/b16-15-.
What are the key properties of (5Z)-5-[(1S,4R)-9-(hydroxymethyl)-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-(hydroxymethyl)-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 361.39 g/mol, XLogP of 0.89, 2 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-(hydroxymethyl)-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 46889758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).