(E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one

C27H43O5P — CID 10005298

IUPAC(E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one
SMILESCCOP(=O)(OCC)C(C)C(=O)/C=C/c1cc(C(C)(C)C)c(O)c2c1CCCC2C(C)(C)C
InChIInChI=1S/C27H43O5P/c1-10-31-33(30,32-11-2)18(3)23(28)16-15-19-17-22(27(7,8)9)25(29)24-20(19)13-12-14-21(24)26(4,5)6/h15-18,21,29H,10-14H2,1-9H3/b16-15+
InChIKeyQUVXSTFQWZMPGU-FOCLMDBBSA-N
MW478.61 g/mol
LogP7.39
Rot. Bonds8

About (E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one

(E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one (PubChem CID 10005298) has the molecular formula C27H43O5P and a molecular weight of 478.61 g/mol. Its IUPAC name is (E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one
PubChem CID10005298
Molecular FormulaC27H43O5P
Molecular Weight478.61 g/mol
Exact Mass478.28
IUPAC Name(E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one
SMILESCCOP(=O)(OCC)C(C)C(=O)/C=C/c1cc(C(C)(C)C)c(O)c2c1CCCC2C(C)(C)C
InChIInChI=1S/C27H43O5P/c1-10-31-33(30,32-11-2)18(3)23(28)16-15-19-17-22(27(7,8)9)25(29)24-20(19)13-12-14-21(24)26(4,5)6/h15-18,21,29H,10-14H2,1-9H3/b16-15+
InChIKeyQUVXSTFQWZMPGU-FOCLMDBBSA-N
XLogP7.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one?
The IUPAC name of (E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one (CID 10005298) is (E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one?
The canonical SMILES for (E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one is CCOP(=O)(OCC)C(C)C(=O)/C=C/c1cc(C(C)(C)C)c(O)c2c1CCCC2C(C)(C)C.
What is the InChIKey of (E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one?
The InChIKey is QUVXSTFQWZMPGU-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H43O5P/c1-10-31-33(30,32-11-2)18(3)23(28)16-15-19-17-22(27(7,8)9)25(29)24-20(19)13-12-14-21(24)26(4,5)6/h15-18,21,29H,10-14H2,1-9H3/b16-15+.
What are the key properties of (E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one?
(E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one has a molecular weight of 478.61 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-ditert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-diethoxyphosphorylpent-1-en-3-one is sourced from PubChem (CID 10005298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).