ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate

C27H37FO3 — CID 90121253

IUPACethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(C(C)C/C=C/C(=O)OCC)=CCC23)CC(O)CC1F
InChIInChI=1S/C27H37FO3/c1-5-31-26(30)10-6-8-18(2)23-13-14-24-20(9-7-15-27(23,24)4)11-12-21-16-22(29)17-25(28)19(21)3/h6,10-13,18,22,24-25,29H,3,5,7-9,14-17H2,1-2,4H3/b10-6+,20-11+,21-12-
InChIKeyVVKZCIYCPXHWOY-LADYNQJASA-N
MW428.59 g/mol
LogP6.17
Rot. Bonds6

About ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate

ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate (PubChem CID 90121253) has the molecular formula C27H37FO3 and a molecular weight of 428.59 g/mol. Its IUPAC name is ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate
PubChem CID90121253
Molecular FormulaC27H37FO3
Molecular Weight428.59 g/mol
Exact Mass428.27
IUPAC Nameethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(C(C)C/C=C/C(=O)OCC)=CCC23)CC(O)CC1F
InChIInChI=1S/C27H37FO3/c1-5-31-26(30)10-6-8-18(2)23-13-14-24-20(9-7-15-27(23,24)4)11-12-21-16-22(29)17-25(28)19(21)3/h6,10-13,18,22,24-25,29H,3,5,7-9,14-17H2,1-2,4H3/b10-6+,20-11+,21-12-
InChIKeyVVKZCIYCPXHWOY-LADYNQJASA-N
XLogP6.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate with MolForge

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Related Compounds

methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate
CID 123537616
trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
CID 11237748
3-amino-5-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 123712135
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11962658
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 157267152
trans-(1S,3R)-5-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90796374
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91440262
(E,7S)-7-[(4E,7aS)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol
CID 143018965
(E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol
CID 143086895
7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol
CID 90121248
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91171192
tert-butyl (5R)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hexanoate
CID 71680420

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate?
The IUPAC name of ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate (CID 90121253) is ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate.
What is the SMILES notation for ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate?
The canonical SMILES for ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate is C=C1/C(=C\C=C2/CCCC3(C)C(C(C)C/C=C/C(=O)OCC)=CCC23)CC(O)CC1F.
What is the InChIKey of ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate?
The InChIKey is VVKZCIYCPXHWOY-LADYNQJASA-N. The full InChI is InChI=1S/C27H37FO3/c1-5-31-26(30)10-6-8-18(2)23-13-14-24-20(9-7-15-27(23,24)4)11-12-21-16-22(29)17-25(28)19(21)3/h6,10-13,18,22,24-25,29H,3,5,7-9,14-17H2,1-2,4H3/b10-6+,20-11+,21-12-.
What are the key properties of ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate?
ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate has a molecular weight of 428.59 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate is sourced from PubChem (CID 90121253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).