(5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one

C19H25NO6 — CID 50900044

IUPAC(5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one
SMILESCOC1=C(C)C(=O)O/C1=C1\O[C@@]23CCC[N+]4([O-])CCC[C@@H](O2)[C@H]4[C@H]3[C@@H]1C
InChIInChI=1S/C19H25NO6/c1-10-13-14-12-6-4-8-20(14,22)9-5-7-19(13,25-12)26-16(10)17-15(23-3)11(2)18(21)24-17/h10,12-14H,4-9H2,1-3H3/b17-16-/t10-,12+,13+,14-,19+,20?/m0/s1
InChIKeyNBMMUYZDDIKEKL-HPMMXFFJSA-N
MW363.41 g/mol
LogP2.32
Rot. Bonds1

About (5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one

(5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one (PubChem CID 50900044) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is (5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one.

Molecular Properties

Compound Name(5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one
PubChem CID50900044
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name(5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one
SMILESCOC1=C(C)C(=O)O/C1=C1\O[C@@]23CCC[N+]4([O-])CCC[C@@H](O2)[C@H]4[C@H]3[C@@H]1C
InChIInChI=1S/C19H25NO6/c1-10-13-14-12-6-4-8-20(14,22)9-5-7-19(13,25-12)26-16(10)17-15(23-3)11(2)18(21)24-17/h10,12-14H,4-9H2,1-3H3/b17-16-/t10-,12+,13+,14-,19+,20?/m0/s1
InChIKeyNBMMUYZDDIKEKL-HPMMXFFJSA-N
XLogP2.32
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one?
The IUPAC name of (5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one (CID 50900044) is (5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one.
What is the SMILES notation for (5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one?
The canonical SMILES for (5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one is COC1=C(C)C(=O)O/C1=C1\O[C@@]23CCC[N+]4([O-])CCC[C@@H](O2)[C@H]4[C@H]3[C@@H]1C.
What is the InChIKey of (5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one?
The InChIKey is NBMMUYZDDIKEKL-HPMMXFFJSA-N. The full InChI is InChI=1S/C19H25NO6/c1-10-13-14-12-6-4-8-20(14,22)9-5-7-19(13,25-12)26-16(10)17-15(23-3)11(2)18(21)24-17/h10,12-14H,4-9H2,1-3H3/b17-16-/t10-,12+,13+,14-,19+,20?/m0/s1.
What are the key properties of (5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one?
(5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one has a molecular weight of 363.41 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one is sourced from PubChem (CID 50900044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).