(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

C25H38O6P2 — CID 58649673

IUPAC(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
SMILES[3H]PO[C@H]1C[C@@H](OP[3H])[C@H](CCC2(CCc3ccccc3)OCCO2)[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C25H38O6P2/c26-24(27)11-7-2-1-6-10-20-21(23(31-33)18-22(20)30-32)13-15-25(28-16-17-29-25)14-12-19-8-4-3-5-9-19/h1,3-6,8-9,20-23H,2,7,10-18,32-33H2,(H,26,27)/b6-1-/t20-,21-,22+,23-/m1/s1/i32T,33T/t20-,21-,22+,23-,32?,33?
InChIKeyXMKUJHRRUKLIAU-SZMWMKJFSA-N
MW500.54 g/mol
LogP5.33
Rot. Bonds16

About (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

(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 (PubChem CID 58649673) has the molecular formula C25H38O6P2 and a molecular weight of 500.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58649673
Molecular FormulaC25H38O6P2
Molecular Weight500.54 g/mol
Exact Mass500.23
IUPAC Name(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
SMILES[3H]PO[C@H]1C[C@@H](OP[3H])[C@H](CCC2(CCc3ccccc3)OCCO2)[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C25H38O6P2/c26-24(27)11-7-2-1-6-10-20-21(23(31-33)18-22(20)30-32)13-15-25(28-16-17-29-25)14-12-19-8-4-3-5-9-19/h1,3-6,8-9,20-23H,2,7,10-18,32-33H2,(H,26,27)/b6-1-/t20-,21-,22+,23-/m1/s1/i32T,33T/t20-,21-,22+,23-,32?,33?
InChIKeyXMKUJHRRUKLIAU-SZMWMKJFSA-N
XLogP5.33
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (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 with MolForge

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Related Compounds

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
(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
(Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963403
10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid
CID 123219616
7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 90862591
(Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
CID 142858559
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-5-phenyl-3-phosphanyloxypentyl]cyclopentyl]hept-5-enoic acid
CID 91159489
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate
CID 164511264
(Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510239
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [3H]PO[C@H]1C[C@@H](OP[3H])[C@H](CCC2(CCc3ccccc3)OCCO2)[C@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (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?
The InChIKey is XMKUJHRRUKLIAU-SZMWMKJFSA-N. The full InChI is InChI=1S/C25H38O6P2/c26-24(27)11-7-2-1-6-10-20-21(23(31-33)18-22(20)30-32)13-15-25(28-16-17-29-25)14-12-19-8-4-3-5-9-19/h1,3-6,8-9,20-23H,2,7,10-18,32-33H2,(H,26,27)/b6-1-/t20-,21-,22+,23-/m1/s1/i32T,33T/t20-,21-,22+,23-,32?,33?.
What are the key properties of (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?
(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 has a molecular weight of 500.54 g/mol, XLogP of 5.33, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58649673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).