2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one

C58H79IO10 — CID 158572662

IUPAC2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=C[C@H](OC2CCCCO2)CC1=O.C=CC[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1/C=C/[C@H](CCc1ccccc1)OC1CCCCO1.I/C=C/[C@H](CCc1ccccc1)OC1CCCCO1
InChIInChI=1S/C29H40O5.C16H21IO2.C13H18O3/c1-2-10-24-25(27(21-26(24)30)34-29-14-7-9-20-32-29)18-17-23(33-28-13-6-8-19-31-28)16-15-22-11-4-3-5-12-22;17-12-11-15(19-16-8-4-5-13-18-16)10-9-14-6-2-1-3-7-14;1-2-5-10-8-11(9-12(10)14)16-13-6-3-4-7-15-13/h2-5,11-12,17-18,23-25,27-29H,1,6-10,13-16,19-21H2;1-3,6-7,11-12,15-16H,4-5,8-10,13H2;2,8,11,13H,1,3-7,9H2/b18-17+;12-11+;/t23-,24+,25+,27+,28?,29?;15-,16?;11-,13?/m000/s1
InChIKeyHSGWCUYSKXNRDV-LSOBKVNZSA-N
MW1063.16 g/mol
LogP12.63
Rot. Bonds21

About 2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one

2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one (PubChem CID 158572662) has the molecular formula C58H79IO10 and a molecular weight of 1063.16 g/mol. Its IUPAC name is 2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one
PubChem CID158572662
Molecular FormulaC58H79IO10
Molecular Weight1063.16 g/mol
Exact Mass1062.47
IUPAC Name2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=C[C@H](OC2CCCCO2)CC1=O.C=CC[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1/C=C/[C@H](CCc1ccccc1)OC1CCCCO1.I/C=C/[C@H](CCc1ccccc1)OC1CCCCO1
InChIInChI=1S/C29H40O5.C16H21IO2.C13H18O3/c1-2-10-24-25(27(21-26(24)30)34-29-14-7-9-20-32-29)18-17-23(33-28-13-6-8-19-31-28)16-15-22-11-4-3-5-12-22;17-12-11-15(19-16-8-4-5-13-18-16)10-9-14-6-2-1-3-7-14;1-2-5-10-8-11(9-12(10)14)16-13-6-3-4-7-15-13/h2-5,11-12,17-18,23-25,27-29H,1,6-10,13-16,19-21H2;1-3,6-7,11-12,15-16H,4-5,8-10,13H2;2,8,11,13H,1,3-7,9H2/b18-17+;12-11+;/t23-,24+,25+,27+,28?,29?;15-,16?;11-,13?/m000/s1
InChIKeyHSGWCUYSKXNRDV-LSOBKVNZSA-N
XLogP12.63
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.16
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one
CID 21057330
3-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]propane-1,2-diol;2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-5-phenylpent-1-en-3-yl]oxyoxane;methane
CID 159835801
(Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70960097
(Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70588482
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 91115929
(3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 21071964
7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88643364
(6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
CID 134590907
benzhydryl 2-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]acetate
CID 146028549
(Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid
CID 70576514
7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 56627510
(2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide
CID 13150720

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of 2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one (CID 158572662) is 2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one is C=CCC1=C[C@H](OC2CCCCO2)CC1=O.C=CC[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1/C=C/[C@H](CCc1ccccc1)OC1CCCCO1.I/C=C/[C@H](CCc1ccccc1)OC1CCCCO1.
What is the InChIKey of 2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is HSGWCUYSKXNRDV-LSOBKVNZSA-N. The full InChI is InChI=1S/C29H40O5.C16H21IO2.C13H18O3/c1-2-10-24-25(27(21-26(24)30)34-29-14-7-9-20-32-29)18-17-23(33-28-13-6-8-19-31-28)16-15-22-11-4-3-5-12-22;17-12-11-15(19-16-8-4-5-13-18-16)10-9-14-6-2-1-3-7-14;1-2-5-10-8-11(9-12(10)14)16-13-6-3-4-7-15-13/h2-5,11-12,17-18,23-25,27-29H,1,6-10,13-16,19-21H2;1-3,6-7,11-12,15-16H,4-5,8-10,13H2;2,8,11,13H,1,3-7,9H2/b18-17+;12-11+;/t23-,24+,25+,27+,28?,29?;15-,16?;11-,13?/m000/s1.
What are the key properties of 2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one?
2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 1063.16 g/mol, XLogP of 12.63, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3S)-1-iodo-5-phenylpent-1-en-3-yl]oxyoxane;(2R,3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-2-prop-2-enylcyclopentan-1-one;(4R)-4-(oxan-2-yloxy)-2-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 158572662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).