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

C26H33NO7 — CID 168890043

IUPAC2-nitrooxyethyl 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)OCCO[N+](=O)[O-])cccc3C12
InChIInChI=1S/C26H33NO7/c1-3-4-7-18(2)22(28)14-12-19-13-15-23-25(19)21-10-5-8-20(26(21)34-23)9-6-11-24(29)32-16-17-33-27(30)31/h5,8,10,12,14,18-19,22-23,25,28H,6-7,9,11,13,15-17H2,1-2H3/b14-12+
InChIKeyFGUVLRATJDCLCJ-WYMLVPIESA-N
MW471.55 g/mol
LogP3.98
Rot. Bonds12

About 2-nitrooxyethyl 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-nitrooxyethyl 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 168890043) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-nitrooxyethyl 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-nitrooxyethyl 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 CID168890043
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name2-nitrooxyethyl 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)OCCO[N+](=O)[O-])cccc3C12
InChIInChI=1S/C26H33NO7/c1-3-4-7-18(2)22(28)14-12-19-13-15-23-25(19)21-10-5-8-20(26(21)34-23)9-6-11-24(29)32-16-17-33-27(30)31/h5,8,10,12,14,18-19,22-23,25,28H,6-7,9,11,13,15-17H2,1-2H3/b14-12+
InChIKeyFGUVLRATJDCLCJ-WYMLVPIESA-N
XLogP3.98
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitrooxyethyl 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-nitrooxyethyl 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 168890043) is 2-nitrooxyethyl 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-nitrooxyethyl 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-nitrooxyethyl 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)OCCO[N+](=O)[O-])cccc3C12.
What is the InChIKey of 2-nitrooxyethyl 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 FGUVLRATJDCLCJ-WYMLVPIESA-N. The full InChI is InChI=1S/C26H33NO7/c1-3-4-7-18(2)22(28)14-12-19-13-15-23-25(19)21-10-5-8-20(26(21)34-23)9-6-11-24(29)32-16-17-33-27(30)31/h5,8,10,12,14,18-19,22-23,25,28H,6-7,9,11,13,15-17H2,1-2H3/b14-12+.
What are the key properties of 2-nitrooxyethyl 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-nitrooxyethyl 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 471.55 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyethyl 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 168890043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).