ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate

C25H35IO3 — CID 139755293

IUPACethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(/C)[C@@H]1CC[C@@H]2[C@H](Cc3ccc(I)cc3)[C@@H](O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C25H35IO3/c1-5-29-24(28)12-16(2)19-8-11-22-21(14-18-6-9-20(26)10-7-18)23(27)13-17(3)25(22,4)15-19/h6-7,9-10,12,17,19,21-23,27H,5,8,11,13-15H2,1-4H3/b16-12-/t17-,19-,21+,22-,23+,25+/m1/s1
InChIKeyJUSAYXWAPTWXGX-SYKGHRTOSA-N
MW510.46 g/mol
LogP5.78
Rot. Bonds5

About ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate

ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate (PubChem CID 139755293) has the molecular formula C25H35IO3 and a molecular weight of 510.46 g/mol. Its IUPAC name is ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate
PubChem CID139755293
Molecular FormulaC25H35IO3
Molecular Weight510.46 g/mol
Exact Mass510.16
IUPAC Nameethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(/C)[C@@H]1CC[C@@H]2[C@H](Cc3ccc(I)cc3)[C@@H](O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C25H35IO3/c1-5-29-24(28)12-16(2)19-8-11-22-21(14-18-6-9-20(26)10-7-18)23(27)13-17(3)25(22,4)15-19/h6-7,9-10,12,17,19,21-23,27H,5,8,11,13-15H2,1-4H3/b16-12-/t17-,19-,21+,22-,23+,25+/m1/s1
InChIKeyJUSAYXWAPTWXGX-SYKGHRTOSA-N
XLogP5.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate
CID 139755291
ethyl (E)-3-cyclobutylbut-2-enoate
CID 89095848
ethyl (E)-3-cyclopentylbut-2-enoate
CID 89095864
ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate
CID 170922843
ethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate
CID 25105427
2-(4-iodophenyl)-1-(3-methylcyclopentyl)ethanone
CID 65476464
ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate
CID 152843562
1-cyclopropyl-2-(4-iodophenyl)ethanone
CID 65478499
ethyl (E)-3-piperidin-1-ylbut-2-enoate
CID 692003
ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate
CID 103107051
ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate
CID 154708802
ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate
CID 71514462

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate?
The IUPAC name of ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate (CID 139755293) is ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate is CCOC(=O)/C=C(/C)[C@@H]1CC[C@@H]2[C@H](Cc3ccc(I)cc3)[C@@H](O)C[C@@H](C)[C@]2(C)C1.
What is the InChIKey of ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate?
The InChIKey is JUSAYXWAPTWXGX-SYKGHRTOSA-N. The full InChI is InChI=1S/C25H35IO3/c1-5-29-24(28)12-16(2)19-8-11-22-21(14-18-6-9-20(26)10-7-18)23(27)13-17(3)25(22,4)15-19/h6-7,9-10,12,17,19,21-23,27H,5,8,11,13-15H2,1-4H3/b16-12-/t17-,19-,21+,22-,23+,25+/m1/s1.
What are the key properties of ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate?
ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate has a molecular weight of 510.46 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate is sourced from PubChem (CID 139755293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).