[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid

C23H35O6P — CID 102305177

IUPAC[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid
SMILESCP(=O)(O)CCCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H35O6P/c1-30(27,28)15-9-4-2-3-8-12-20-21(23(26)16-22(20)25)14-13-18(24)17-29-19-10-6-5-7-11-19/h3,5-8,10-11,13-14,18,20-26H,2,4,9,12,15-17H2,1H3,(H,27,28)/b8-3-,14-13+/t18-,20+,21+,22-,23+/m0/s1
InChIKeyUBWOFUKTLXWXSY-GOZSVGSTSA-N
MW438.50 g/mol
LogP3.36
Rot. Bonds12

About [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid

[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid (PubChem CID 102305177) has the molecular formula C23H35O6P and a molecular weight of 438.50 g/mol. Its IUPAC name is [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid.

Molecular Properties

Compound Name[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid
PubChem CID102305177
Molecular FormulaC23H35O6P
Molecular Weight438.50 g/mol
Exact Mass438.22
IUPAC Name[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid
SMILESCP(=O)(O)CCCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H35O6P/c1-30(27,28)15-9-4-2-3-8-12-20-21(23(26)16-22(20)25)14-13-18(24)17-29-19-10-6-5-7-11-19/h3,5-8,10-11,13-14,18,20-26H,2,4,9,12,15-17H2,1H3,(H,27,28)/b8-3-,14-13+/t18-,20+,21+,22-,23+/m0/s1
InChIKeyUBWOFUKTLXWXSY-GOZSVGSTSA-N
XLogP3.36
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.36
H-Bond Donors ≤ 54
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'}

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Related Compounds

(Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
CID 25242271
(Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
CID 95170523
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 10251792
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
trans-(4R,5R)-4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxyhept-2-enyl)cyclopentane-1,3-diol
CID 91440427
[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate
CID 70566918
(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042738
methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate
CID 53436812
4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oct-2-enylcyclopentane-1,3-diol
CID 123508155
7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid;ethane
CID 53394216

Frequently Asked Questions

What is the IUPAC name of [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid?
The IUPAC name of [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid (CID 102305177) is [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid.
What is the SMILES notation for [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid?
The canonical SMILES for [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid is CP(=O)(O)CCCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid?
The InChIKey is UBWOFUKTLXWXSY-GOZSVGSTSA-N. The full InChI is InChI=1S/C23H35O6P/c1-30(27,28)15-9-4-2-3-8-12-20-21(23(26)16-22(20)25)14-13-18(24)17-29-19-10-6-5-7-11-19/h3,5-8,10-11,13-14,18,20-26H,2,4,9,12,15-17H2,1H3,(H,27,28)/b8-3-,14-13+/t18-,20+,21+,22-,23+/m0/s1.
What are the key properties of [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid?
[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid has a molecular weight of 438.50 g/mol, XLogP of 3.36, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid is sourced from PubChem (CID 102305177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).