[1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate

C30H35NO6 — CID 11755895

IUPAC[1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate
SMILESCCC(C)/C=C/C=C/C=C1\CO[C@@H](c2c(OC(C)=O)c(-c3ccccc3)cn(OC(C)=O)c2=O)[C@H](C)C1
InChIInChI=1S/C30H35NO6/c1-6-20(2)13-9-7-10-14-24-17-21(3)28(35-19-24)27-29(36-22(4)32)26(25-15-11-8-12-16-25)18-31(30(27)34)37-23(5)33/h7-16,18,20-21,28H,6,17,19H2,1-5H3/b10-7+,13-9+,24-14-/t20?,21-,28-/m1/s1
InChIKeyCZSGDFOSSPGHNU-KFXQCLNZSA-N
MW505.61 g/mol
LogP5.60
Rot. Bonds8

About [1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate

[1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate (PubChem CID 11755895) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is [1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate
PubChem CID11755895
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name[1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate
SMILESCCC(C)/C=C/C=C/C=C1\CO[C@@H](c2c(OC(C)=O)c(-c3ccccc3)cn(OC(C)=O)c2=O)[C@H](C)C1
InChIInChI=1S/C30H35NO6/c1-6-20(2)13-9-7-10-14-24-17-21(3)28(35-19-24)27-29(36-22(4)32)26(25-15-11-8-12-16-25)18-31(30(27)34)37-23(5)33/h7-16,18,20-21,28H,6,17,19H2,1-5H3/b10-7+,13-9+,24-14-/t20?,21-,28-/m1/s1
InChIKeyCZSGDFOSSPGHNU-KFXQCLNZSA-N
XLogP5.60
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

Septoriamycin A
CID 54729473
3-[(2R,3R,5S,6R)-6-[(2R)-Butan-2-Yl]-3,5-Dimethyloxan-2-Yl]-4-Hydroxy-1-Methoxy-5-Phenylpyridin-2-One
CID 54729474
4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2R)-4-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one
CID 54729475
[(3R)-3-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenylpyridin-3-yl)-3,5-dimethyloxan-2-yl]butyl] acetate
CID 54729476
13-(S)-hydroxy-N-(O-methyl)septoriamycin A
CID 139583243
Sambutoxin A
CID 170990398
1,4-dihydroxy-3-[(2R,3R,5R)-3-methyl-5-[(6R)-6-methyloctyl]oxan-2-yl]-5-phenylpyridin-2-one
CID 54706843
17-hydroxy-N-(O-methyl)septoriamycin A
CID 139583209
17-acetoxy-N-(O-methyl)septoriamycin A
CID 139584871
Citridone F
CID 146683573
1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one
CID 162921265
Tmc-69
CID 54678939

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate?
The IUPAC name of [1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate (CID 11755895) is [1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate.
What is the SMILES notation for [1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate?
The canonical SMILES for [1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate is CCC(C)/C=C/C=C/C=C1\CO[C@@H](c2c(OC(C)=O)c(-c3ccccc3)cn(OC(C)=O)c2=O)[C@H](C)C1.
What is the InChIKey of [1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate?
The InChIKey is CZSGDFOSSPGHNU-KFXQCLNZSA-N. The full InChI is InChI=1S/C30H35NO6/c1-6-20(2)13-9-7-10-14-24-17-21(3)28(35-19-24)27-29(36-22(4)32)26(25-15-11-8-12-16-25)18-31(30(27)34)37-23(5)33/h7-16,18,20-21,28H,6,17,19H2,1-5H3/b10-7+,13-9+,24-14-/t20?,21-,28-/m1/s1.
What are the key properties of [1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate?
[1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate has a molecular weight of 505.61 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-2-oxo-5-phenyl-4-pyridinyl] acetate is sourced from PubChem (CID 11755895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).