bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium

C36H46O7P+ — CID 87872058

IUPACbis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium
SMILESCC(C)(C)c1cc(/C=C/C(=O)CO[P+](=O)OCC(=O)/C=C/c2cc(C(C)(C)C)c(O)c3c2CCCC3)c2c(c1O)CCCC2
InChIInChI=1S/C36H45O7P/c1-35(2,3)31-19-23(27-11-7-9-13-29(27)33(31)39)15-17-25(37)21-42-44(41)43-22-26(38)18-16-24-20-32(36(4,5)6)34(40)30-14-10-8-12-28(24)30/h15-20H,7-14,21-22H2,1-6H3,(H-,37,38,39,40)/p+1
InChIKeyNETHXIGBMWUHHX-UHFFFAOYSA-O
MW621.73 g/mol
LogP8.01
Rot. Bonds10

About bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium

bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium (PubChem CID 87872058) has the molecular formula C36H46O7P+ and a molecular weight of 621.73 g/mol. Its IUPAC name is bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium
PubChem CID87872058
Molecular FormulaC36H46O7P+
Molecular Weight621.73 g/mol
Exact Mass621.30
IUPAC Namebis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium
SMILESCC(C)(C)c1cc(/C=C/C(=O)CO[P+](=O)OCC(=O)/C=C/c2cc(C(C)(C)C)c(O)c3c2CCCC3)c2c(c1O)CCCC2
InChIInChI=1S/C36H45O7P/c1-35(2,3)31-19-23(27-11-7-9-13-29(27)33(31)39)15-17-25(37)21-42-44(41)43-22-26(38)18-16-24-20-32(36(4,5)6)34(40)30-14-10-8-12-28(24)30/h15-20H,7-14,21-22H2,1-6H3,(H-,37,38,39,40)/p+1
InChIKeyNETHXIGBMWUHHX-UHFFFAOYSA-O
XLogP8.01
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium?
The IUPAC name of bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium (CID 87872058) is bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium.
What is the SMILES notation for bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium?
The canonical SMILES for bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium is CC(C)(C)c1cc(/C=C/C(=O)CO[P+](=O)OCC(=O)/C=C/c2cc(C(C)(C)C)c(O)c3c2CCCC3)c2c(c1O)CCCC2.
What is the InChIKey of bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium?
The InChIKey is NETHXIGBMWUHHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H45O7P/c1-35(2,3)31-19-23(27-11-7-9-13-29(27)33(31)39)15-17-25(37)21-42-44(41)43-22-26(38)18-16-24-20-32(36(4,5)6)34(40)30-14-10-8-12-28(24)30/h15-20H,7-14,21-22H2,1-6H3,(H-,37,38,39,40)/p+1.
What are the key properties of bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium?
bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium has a molecular weight of 621.73 g/mol, XLogP of 8.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-4-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxobut-3-enoxy]-oxophosphanium is sourced from PubChem (CID 87872058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).