(Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid

C22H39O6P — CID 59963403

IUPAC(Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid
SMILESCCCCCC1(CC[C@H]2C(OP)CC(O)C2C/C=C\CCCC(=O)O)OCCO1
InChIInChI=1S/C22H39O6P/c1-2-3-8-12-22(26-14-15-27-22)13-11-18-17(19(23)16-20(18)28-29)9-6-4-5-7-10-21(24)25/h4,6,17-20,23H,2-3,5,7-16,29H2,1H3,(H,24,25)/b6-4-/t17?,18-,19?,20?/m1/s1
InChIKeyLYSMKVRIMRZGFP-VZALJXEMSA-N
MW430.52 g/mol
LogP4.46
Rot. Bonds14

About (Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid

(Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid (PubChem CID 59963403) has the molecular formula C22H39O6P and a molecular weight of 430.52 g/mol. Its IUPAC name is (Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid
PubChem CID59963403
Molecular FormulaC22H39O6P
Molecular Weight430.52 g/mol
Exact Mass430.25
IUPAC Name(Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid
SMILESCCCCCC1(CC[C@H]2C(OP)CC(O)C2C/C=C\CCCC(=O)O)OCCO1
InChIInChI=1S/C22H39O6P/c1-2-3-8-12-22(26-14-15-27-22)13-11-18-17(19(23)16-20(18)28-29)9-6-4-5-7-10-21(24)25/h4,6,17-20,23H,2-3,5,7-16,29H2,1H3,(H,24,25)/b6-4-/t17?,18-,19?,20?/m1/s1
InChIKeyLYSMKVRIMRZGFP-VZALJXEMSA-N
XLogP4.46
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
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

7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 90862591
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
7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid
CID 91230175
actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 59071386
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
methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 22088138
CID 59963400
CID 59963400
(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
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde
CID 88841205
methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate
CID 90826979
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
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate
CID 142660712

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid (CID 59963403) is (Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid is CCCCCC1(CC[C@H]2C(OP)CC(O)C2C/C=C\CCCC(=O)O)OCCO1.
What is the InChIKey of (Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The InChIKey is LYSMKVRIMRZGFP-VZALJXEMSA-N. The full InChI is InChI=1S/C22H39O6P/c1-2-3-8-12-22(26-14-15-27-22)13-11-18-17(19(23)16-20(18)28-29)9-6-4-5-7-10-21(24)25/h4,6,17-20,23H,2-3,5,7-16,29H2,1H3,(H,24,25)/b6-4-/t17?,18-,19?,20?/m1/s1.
What are the key properties of (Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid has a molecular weight of 430.52 g/mol, XLogP of 4.46, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 59963403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).