2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid

C24H32O7 — CID 88841086

IUPAC2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid
SMILESCOC(CC=C=CC[C@@H]1[C@@H](C=CC(C)(C)[16OH])[C@H]([16OH])C[C@@H]1[16OH])(Oc1ccccc1)C(=O)O
InChIInChI=1S/C24H32O7/c1-23(2,29)15-13-19-18(20(25)16-21(19)26)12-8-5-9-14-24(30-3,22(27)28)31-17-10-6-4-7-11-17/h4,6-11,13,15,18-21,25-26,29H,12,14,16H2,1-3H3,(H,27,28)/t5?,18-,19-,20+,21-,24?/m1/s1/i25+0,26+0,29+0
InChIKeyYHAUUUPPWKVTRV-ORDYLVLASA-N
MW432.50 g/mol
LogP2.67
Rot. Bonds10

About 2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid

2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid (PubChem CID 88841086) has the molecular formula C24H32O7 and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid.

Molecular Properties

Compound Name2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid
PubChem CID88841086
Molecular FormulaC24H32O7
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid
SMILESCOC(CC=C=CC[C@@H]1[C@@H](C=CC(C)(C)[16OH])[C@H]([16OH])C[C@@H]1[16OH])(Oc1ccccc1)C(=O)O
InChIInChI=1S/C24H32O7/c1-23(2,29)15-13-19-18(20(25)16-21(19)26)12-8-5-9-14-24(30-3,22(27)28)31-17-10-6-4-7-11-17/h4,6-11,13,15,18-21,25-26,29H,12,14,16H2,1-3H3,(H,27,28)/t5?,18-,19-,20+,21-,24?/m1/s1/i25+0,26+0,29+0
InChIKeyYHAUUUPPWKVTRV-ORDYLVLASA-N
XLogP2.67
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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CID 6438324

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid?
The IUPAC name of 2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid (CID 88841086) is 2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid.
What is the SMILES notation for 2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid?
The canonical SMILES for 2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid is COC(CC=C=CC[C@@H]1[C@@H](C=CC(C)(C)[16OH])[C@H]([16OH])C[C@@H]1[16OH])(Oc1ccccc1)C(=O)O.
What is the InChIKey of 2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid?
The InChIKey is YHAUUUPPWKVTRV-ORDYLVLASA-N. The full InChI is InChI=1S/C24H32O7/c1-23(2,29)15-13-19-18(20(25)16-21(19)26)12-8-5-9-14-24(30-3,22(27)28)31-17-10-6-4-7-11-17/h4,6-11,13,15,18-21,25-26,29H,12,14,16H2,1-3H3,(H,27,28)/t5?,18-,19-,20+,21-,24?/m1/s1/i25+0,26+0,29+0.
What are the key properties of 2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid?
2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid has a molecular weight of 432.50 g/mol, XLogP of 2.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-[(1R,2R,3R,5S)-2-(3-methyl-3-(16O)oxidanylbut-1-enyl)-3,5-bis(16O)(oxidanyl)cyclopentyl]-2-phenoxyhepta-4,5-dienoic acid is sourced from PubChem (CID 88841086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).