2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

C28H35NO9 — CID 168890061

IUPAC2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
SMILESCC#CCC(C)C(O)/C=C/C1CCC2Oc3c(CCCC(=O)OCCOC(=O)CO[N+](=O)[O-])cccc3C12
InChIInChI=1S/C28H35NO9/c1-3-4-7-19(2)23(30)14-12-20-13-15-24-27(20)22-10-5-8-21(28(22)38-24)9-6-11-25(31)35-16-17-36-26(32)18-37-29(33)34/h5,8,10,12,14,19-20,23-24,27,30H,6-7,9,11,13,15-18H2,1-2H3/b14-12+
InChIKeyFSRCLELNWJYZPO-WYMLVPIESA-N
MW529.59 g/mol
LogP3.53
Rot. Bonds14

About 2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (PubChem CID 168890061) has the molecular formula C28H35NO9 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.

Molecular Properties

Compound Name2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
PubChem CID168890061
Molecular FormulaC28H35NO9
Molecular Weight529.59 g/mol
Exact Mass529.23
IUPAC Name2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
SMILESCC#CCC(C)C(O)/C=C/C1CCC2Oc3c(CCCC(=O)OCCOC(=O)CO[N+](=O)[O-])cccc3C12
InChIInChI=1S/C28H35NO9/c1-3-4-7-19(2)23(30)14-12-20-13-15-24-27(20)22-10-5-8-21(28(22)38-24)9-6-11-25(31)35-16-17-36-26(32)18-37-29(33)34/h5,8,10,12,14,19-20,23-24,27,30H,6-7,9,11,13,15-18H2,1-2H3/b14-12+
InChIKeyFSRCLELNWJYZPO-WYMLVPIESA-N
XLogP3.53
TPSA134.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate with MolForge

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Related Compounds

Beraprost
CID 6917951
Beraprost Sodium
CID 23663404
Esuberaprost
CID 10501053
Sodium 4-(2-hydroxy-1-(3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-5-yl)butanoate
CID 23676207
sodium 4-[(1R,2R,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 44326792
4-[2-hydroxy-1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 5282428
Esuberaprost Potassium
CID 71515442
Esuberaprost Sodium
CID 71587534
Beraprost (sodium salt)
CID 53486257
1H-Cyclopenta[b]benzofuran-5-butanoicacid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-yn-1-yl)-
CID 2352
4-[(2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 9887127
Beraprost Impurity 60
CID 10902852

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The IUPAC name of 2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (CID 168890061) is 2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.
What is the SMILES notation for 2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The canonical SMILES for 2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is CC#CCC(C)C(O)/C=C/C1CCC2Oc3c(CCCC(=O)OCCOC(=O)CO[N+](=O)[O-])cccc3C12.
What is the InChIKey of 2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The InChIKey is FSRCLELNWJYZPO-WYMLVPIESA-N. The full InChI is InChI=1S/C28H35NO9/c1-3-4-7-19(2)23(30)14-12-20-13-15-24-27(20)22-10-5-8-21(28(22)38-24)9-6-11-25(31)35-16-17-36-26(32)18-37-29(33)34/h5,8,10,12,14,19-20,23-24,27,30H,6-7,9,11,13,15-18H2,1-2H3/b14-12+.
What are the key properties of 2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate has a molecular weight of 529.59 g/mol, XLogP of 3.53, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is sourced from PubChem (CID 168890061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).