ethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate

C21H29O6P — CID 56850844

IUPACethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(c2ccccc2)C=C(P(=O)(OC(C)C)OC(C)C)O1
InChIInChI=1S/C21H29O6P/c1-6-24-20(22)14-19-12-18(17-10-8-7-9-11-17)13-21(25-19)28(23,26-15(2)3)27-16(4)5/h7-11,13-16,18H,6,12H2,1-5H3/b19-14+
InChIKeyMBYULYIEOUILKM-XMHGGMMESA-N
MW408.43 g/mol
LogP5.52
Rot. Bonds8

About ethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate

ethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate (PubChem CID 56850844) has the molecular formula C21H29O6P and a molecular weight of 408.43 g/mol. Its IUPAC name is ethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate
PubChem CID56850844
Molecular FormulaC21H29O6P
Molecular Weight408.43 g/mol
Exact Mass408.17
IUPAC Nameethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(c2ccccc2)C=C(P(=O)(OC(C)C)OC(C)C)O1
InChIInChI=1S/C21H29O6P/c1-6-24-20(22)14-19-12-18(17-10-8-7-9-11-17)13-21(25-19)28(23,26-15(2)3)27-16(4)5/h7-11,13-16,18H,6,12H2,1-5H3/b19-14+
InChIKeyMBYULYIEOUILKM-XMHGGMMESA-N
XLogP5.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate (CID 56850844) is ethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate is CCOC(=O)/C=C1\CC(c2ccccc2)C=C(P(=O)(OC(C)C)OC(C)C)O1.
What is the InChIKey of ethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate?
The InChIKey is MBYULYIEOUILKM-XMHGGMMESA-N. The full InChI is InChI=1S/C21H29O6P/c1-6-24-20(22)14-19-12-18(17-10-8-7-9-11-17)13-21(25-19)28(23,26-15(2)3)27-16(4)5/h7-11,13-16,18H,6,12H2,1-5H3/b19-14+.
What are the key properties of ethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate?
ethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate has a molecular weight of 408.43 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate is sourced from PubChem (CID 56850844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).