(2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid

C22H28O7 — CID 6475956

IUPAC(2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCOC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)COC2=O)[C@@]3(O)CC1
InChIInChI=1S/C22H28O7/c1-14(17(23)24)5-4-9-20(2)13-29-19(26)21-10-6-15(18(25)28-3)7-12-22(21,27)16(20)8-11-21/h4-6,9,16,27H,7-8,10-13H2,1-3H3,(H,23,24)/b9-4+,14-5+/t16-,20-,21+,22-/m0/s1
InChIKeyXPQATYRPOWBTCR-ZXEKCYGQSA-N
MW404.46 g/mol
LogP2.55
Rot. Bonds4

About (2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid

(2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (PubChem CID 6475956) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
PubChem CID6475956
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name(2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCOC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)COC2=O)[C@@]3(O)CC1
InChIInChI=1S/C22H28O7/c1-14(17(23)24)5-4-9-20(2)13-29-19(26)21-10-6-15(18(25)28-3)7-12-22(21,27)16(20)8-11-21/h4-6,9,16,27H,7-8,10-13H2,1-3H3,(H,23,24)/b9-4+,14-5+/t16-,20-,21+,22-/m0/s1
InChIKeyXPQATYRPOWBTCR-ZXEKCYGQSA-N
XLogP2.55
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (CID 6475956) is (2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)COC2=O)[C@@]3(O)CC1.
What is the InChIKey of (2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The InChIKey is XPQATYRPOWBTCR-ZXEKCYGQSA-N. The full InChI is InChI=1S/C22H28O7/c1-14(17(23)24)5-4-9-20(2)13-29-19(26)21-10-6-15(18(25)28-3)7-12-22(21,27)16(20)8-11-21/h4-6,9,16,27H,7-8,10-13H2,1-3H3,(H,23,24)/b9-4+,14-5+/t16-,20-,21+,22-/m0/s1.
What are the key properties of (2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid has a molecular weight of 404.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1R,7S,8S,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-12-oxo-11-oxatricyclo[6.4.2.01,7]tetradec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 6475956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).