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

C30H45FO — CID 143546106

IUPAC2-[(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C4(CC)CO4)=CCC23)CCC[C@@H]1F.CC
InChIInChI=1S/C28H39FO.C2H6/c1-5-28(19-30-28)18-7-9-20(2)24-15-16-25-23(11-8-17-27(24,25)4)14-13-22-10-6-12-26(29)21(22)3;1-2/h7,13-15,18,20,25-26H,3,5-6,8-12,16-17,19H2,1-2,4H3;1-2H3/b18-7+,22-13-,23-14+;/t20-,25?,26-,27+,28?;/m0./s1
InChIKeyHJKUWEDHQDDWKL-PANMFGQISA-N
MW440.69 g/mol
LogP8.84
Rot. Bonds6

About 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

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 (PubChem CID 143546106) has the molecular formula C30H45FO and a molecular weight of 440.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID143546106
Molecular FormulaC30H45FO
Molecular Weight440.69 g/mol
Exact Mass440.35
IUPAC Name2-[(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C4(CC)CO4)=CCC23)CCC[C@@H]1F.CC
InChIInChI=1S/C28H39FO.C2H6/c1-5-28(19-30-28)18-7-9-20(2)24-15-16-25-23(11-8-17-27(24,25)4)14-13-22-10-6-12-26(29)21(22)3;1-2/h7,13-15,18,20,25-26H,3,5-6,8-12,16-17,19H2,1-2,4H3;1-2H3/b18-7+,22-13-,23-14+;/t20-,25?,26-,27+,28?;/m0./s1
InChIKeyHJKUWEDHQDDWKL-PANMFGQISA-N
XLogP8.84
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.69
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(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
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
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
(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
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
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,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
(3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane
CID 142907597
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C4(CC)CO4)=CCC23)CCC[C@@H]1F.CC.
What is the InChIKey of 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?
The InChIKey is HJKUWEDHQDDWKL-PANMFGQISA-N. The full InChI is InChI=1S/C28H39FO.C2H6/c1-5-28(19-30-28)18-7-9-20(2)24-15-16-25-23(11-8-17-27(24,25)4)14-13-22-10-6-12-26(29)21(22)3;1-2/h7,13-15,18,20,25-26H,3,5-6,8-12,16-17,19H2,1-2,4H3;1-2H3/b18-7+,22-13-,23-14+;/t20-,25?,26-,27+,28?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 440.69 g/mol, XLogP of 8.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143546106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).