1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate

C45H64O12 — CID 146483995

IUPAC1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
SMILESC#CCC(C)(C)C(=O)OCC(C)(COC(=O)OC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CCC(O)CCc2ccccc2)[C@H](O)C[C@@H]1O)COC(=O)C(C)(C)CC#C
InChIInChI=1S/C45H64O12/c1-9-26-43(4,5)40(50)53-29-45(8,30-54-41(51)44(6,7)27-10-2)31-55-42(52)57-32(3)56-39(49)21-17-12-11-16-20-35-36(38(48)28-37(35)47)25-24-34(46)23-22-33-18-14-13-15-19-33/h1-2,11,13-16,18-19,32,34-38,46-48H,12,17,20-31H2,3-8H3/b16-11-/t32?,34?,35-,36-,37+,38-/m1/s1
InChIKeyAALGETYUWKNAQE-UPJPHGDQSA-N
MW796.99 g/mol
LogP6.47
Rot. Bonds24

About 1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate

1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate (PubChem CID 146483995) has the molecular formula C45H64O12 and a molecular weight of 796.99 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
PubChem CID146483995
Molecular FormulaC45H64O12
Molecular Weight796.99 g/mol
Exact Mass796.44
IUPAC Name1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
SMILESC#CCC(C)(C)C(=O)OCC(C)(COC(=O)OC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CCC(O)CCc2ccccc2)[C@H](O)C[C@@H]1O)COC(=O)C(C)(C)CC#C
InChIInChI=1S/C45H64O12/c1-9-26-43(4,5)40(50)53-29-45(8,30-54-41(51)44(6,7)27-10-2)31-55-42(52)57-32(3)56-39(49)21-17-12-11-16-20-35-36(38(48)28-37(35)47)25-24-34(46)23-22-33-18-14-13-15-19-33/h1-2,11,13-16,18-19,32,34-38,46-48H,12,17,20-31H2,3-8H3/b16-11-/t32?,34?,35-,36-,37+,38-/m1/s1
InChIKeyAALGETYUWKNAQE-UPJPHGDQSA-N
XLogP6.47
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.99
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

[4,5-bis(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 146534792
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375
2-[2-[2-[(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxyethoxy]ethoxy]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157026745
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
[3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 118634036
[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate
CID 146535303
[3,5-di(prop-2-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 118634037
[3-hydroxy-2-(hydroxymethyl)propanoyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 90141827
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The IUPAC name of 1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate (CID 146483995) is 1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for 1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for 1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate is C#CCC(C)(C)C(=O)OCC(C)(COC(=O)OC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CCC(O)CCc2ccccc2)[C@H](O)C[C@@H]1O)COC(=O)C(C)(C)CC#C.
What is the InChIKey of 1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The InChIKey is AALGETYUWKNAQE-UPJPHGDQSA-N. The full InChI is InChI=1S/C45H64O12/c1-9-26-43(4,5)40(50)53-29-45(8,30-54-41(51)44(6,7)27-10-2)31-55-42(52)57-32(3)56-39(49)21-17-12-11-16-20-35-36(38(48)28-37(35)47)25-24-34(46)23-22-33-18-14-13-15-19-33/h1-2,11,13-16,18-19,32,34-38,46-48H,12,17,20-31H2,3-8H3/b16-11-/t32?,34?,35-,36-,37+,38-/m1/s1.
What are the key properties of 1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate has a molecular weight of 796.99 g/mol, XLogP of 6.47, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 146483995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).