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

C23H41O6P — CID 90862591

IUPAC7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)C1(CC[C@H]2C(OP)CC(O)C2CC=CCCCC(=O)O)OCCO1
InChIInChI=1S/C23H41O6P/c1-3-4-9-17(2)23(27-14-15-28-23)13-12-19-18(20(24)16-21(19)29-30)10-7-5-6-8-11-22(25)26/h5,7,17-21,24H,3-4,6,8-16,30H2,1-2H3,(H,25,26)/t17?,18?,19-,20?,21?/m1/s1
InChIKeyZJTRLYJCEYRUMR-PSTSCRTLSA-N
MW444.55 g/mol
LogP4.71
Rot. Bonds14

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

7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid (PubChem CID 90862591) has the molecular formula C23H41O6P and a molecular weight of 444.55 g/mol. Its IUPAC name is 7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
PubChem CID90862591
Molecular FormulaC23H41O6P
Molecular Weight444.55 g/mol
Exact Mass444.26
IUPAC Name7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)C1(CC[C@H]2C(OP)CC(O)C2CC=CCCCC(=O)O)OCCO1
InChIInChI=1S/C23H41O6P/c1-3-4-9-17(2)23(27-14-15-28-23)13-12-19-18(20(24)16-21(19)29-30)10-7-5-6-8-11-22(25)26/h5,7,17-21,24H,3-4,6,8-16,30H2,1-2H3,(H,25,26)/t17?,18?,19-,20?,21?/m1/s1
InChIKeyZJTRLYJCEYRUMR-PSTSCRTLSA-N
XLogP4.71
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.71
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

(Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963403
CID 59963400
CID 59963400
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-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid
CID 90717045
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-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
CID 21031323
(Z)-7-[(1R,2R)-5-hydroxy-3-phosphanyloxy-2-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoic acid;trans-(2R,3R)-2-[(Z)-hept-2-enyl]-4-phosphanyloxy-3-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentan-1-ol
CID 91463705
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15222228
7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid
CID 91230175
(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
7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 91238946

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid (CID 90862591) is 7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid is CCCCC(C)C1(CC[C@H]2C(OP)CC(O)C2CC=CCCCC(=O)O)OCCO1.
What is the InChIKey of 7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The InChIKey is ZJTRLYJCEYRUMR-PSTSCRTLSA-N. The full InChI is InChI=1S/C23H41O6P/c1-3-4-9-17(2)23(27-14-15-28-23)13-12-19-18(20(24)16-21(19)29-30)10-7-5-6-8-11-22(25)26/h5,7,17-21,24H,3-4,6,8-16,30H2,1-2H3,(H,25,26)/t17?,18?,19-,20?,21?/m1/s1.
What are the key properties of 7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid has a molecular weight of 444.55 g/mol, XLogP of 4.71, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[2-(2-hexan-2-yl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 90862591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).