(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

C29H43FO — CID 143018965

IUPAC(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(CC)CC)=CCC23)CCCC1F
InChIInChI=1S/C29H43FO/c1-6-29(31,7-2)20-9-11-21(3)25-17-18-26-24(13-10-19-28(25,26)5)16-15-23-12-8-14-27(30)22(23)4/h9,15-17,20-21,26-27,31H,4,6-8,10-14,18-19H2,1-3,5H3/b20-9+,23-15-,24-16+/t21-,26?,27?,28+/m0/s1
InChIKeyJRGIQIQCFHFMPD-JILFJNJCSA-N
MW426.66 g/mol
LogP8.19
Rot. Bonds7

About (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

(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 (PubChem CID 143018965) has the molecular formula C29H43FO and a molecular weight of 426.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143018965
Molecular FormulaC29H43FO
Molecular Weight426.66 g/mol
Exact Mass426.33
IUPAC Name(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(CC)CC)=CCC23)CCCC1F
InChIInChI=1S/C29H43FO/c1-6-29(31,7-2)20-9-11-21(3)25-17-18-26-24(13-10-19-28(25,26)5)16-15-23-12-8-14-27(30)22(23)4/h9,15-17,20-21,26-27,31H,4,6-8,10-14,18-19H2,1-3,5H3/b20-9+,23-15-,24-16+/t21-,26?,27?,28+/m0/s1
InChIKeyJRGIQIQCFHFMPD-JILFJNJCSA-N
XLogP8.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.66
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
2-[(E,4S)-4-[(4E,7aS)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]pent-1-enyl]-2-ethyloxirane;ethane
CID 143546106
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
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89080620
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
(3Z)-3-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 142115399
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
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-(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
(6R)-6-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylhept-3-yn-2-ol
CID 143290284

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(CC)CC)=CCC23)CCCC1F.
What is the InChIKey of (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?
The InChIKey is JRGIQIQCFHFMPD-JILFJNJCSA-N. The full InChI is InChI=1S/C29H43FO/c1-6-29(31,7-2)20-9-11-21(3)25-17-18-26-24(13-10-19-28(25,26)5)16-15-23-12-8-14-27(30)22(23)4/h9,15-17,20-21,26-27,31H,4,6-8,10-14,18-19H2,1-3,5H3/b20-9+,23-15-,24-16+/t21-,26?,27?,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.66 g/mol, XLogP of 8.19, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143018965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).