propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate

C28H44O6P2 — CID 21031323

IUPACpropan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C/CC1C(OP)CC(OP)C1CCC1(CCc2ccccc2)OCCO1
InChIInChI=1S/C28H44O6P2/c1-21(2)32-27(29)13-9-4-3-8-12-23-24(26(34-36)20-25(23)33-35)15-17-28(30-18-19-31-28)16-14-22-10-6-5-7-11-22/h3,5-8,10-11,21,23-26H,4,9,12-20,35-36H2,1-2H3/b8-3+
InChIKeyXEQAXUVUJMSCRO-FPYGCLRLSA-N
MW538.60 g/mol
LogP6.20
Rot. Bonds15

About propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate

propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate (PubChem CID 21031323) has the molecular formula C28H44O6P2 and a molecular weight of 538.60 g/mol. Its IUPAC name is propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
PubChem CID21031323
Molecular FormulaC28H44O6P2
Molecular Weight538.60 g/mol
Exact Mass538.26
IUPAC Namepropan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C/CC1C(OP)CC(OP)C1CCC1(CCc2ccccc2)OCCO1
InChIInChI=1S/C28H44O6P2/c1-21(2)32-27(29)13-9-4-3-8-12-23-24(26(34-36)20-25(23)33-35)15-17-28(30-18-19-31-28)16-14-22-10-6-5-7-11-22/h3,5-8,10-11,21,23-26H,4,9,12-20,35-36H2,1-2H3/b8-3+
InChIKeyXEQAXUVUJMSCRO-FPYGCLRLSA-N
XLogP6.20
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(tritiophosphanyloxy)cyclopentyl]hept-5-enoic acid
CID 58649673
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 91231233
(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide
CID 58657879
propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958041
propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558
propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate
CID 171042383
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-5-triethylsilyloxy-3-trimethylsilyloxycyclopentyl]hept-5-enoate
CID 23649139
propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958049
propan-2-yl (Z)-11-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]undec-9-enoate
CID 70148468
propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
CID 21031321
(Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963403
(3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate
CID 162140609

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate (CID 21031323) is propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C/CC1C(OP)CC(OP)C1CCC1(CCc2ccccc2)OCCO1.
What is the InChIKey of propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate?
The InChIKey is XEQAXUVUJMSCRO-FPYGCLRLSA-N. The full InChI is InChI=1S/C28H44O6P2/c1-21(2)32-27(29)13-9-4-3-8-12-23-24(26(34-36)20-25(23)33-35)15-17-28(30-18-19-31-28)16-14-22-10-6-5-7-11-22/h3,5-8,10-11,21,23-26H,4,9,12-20,35-36H2,1-2H3/b8-3+.
What are the key properties of propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate?
propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate has a molecular weight of 538.60 g/mol, XLogP of 6.20, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 21031323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).