(7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol

C35H57FO2Si — CID 91463323

IUPAC(7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol
SMILESC=C1C(=CC=C2CCC[C@]3(C)C([C@@H](C)CC=CC(O)(CC)CC)=CCC23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C35H57FO2Si/c1-11-35(37,12-2)22-13-15-25(3)30-19-20-31-27(16-14-21-34(30,31)8)17-18-28-23-29(24-32(36)26(28)4)38-39(9,10)33(5,6)7/h13,17-19,22,25,29,31-32,37H,4,11-12,14-16,20-21,23-24H2,1-3,5-10H3/t25-,29+,31?,32-,34+/m0/s1
InChIKeyDKQSKBHVAQFTFP-HXCKYGJKSA-N
MW556.92 g/mol
LogP10.19
Rot. Bonds9

About (7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol

(7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol (PubChem CID 91463323) has the molecular formula C35H57FO2Si and a molecular weight of 556.92 g/mol. Its IUPAC name is (7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-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(7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol
PubChem CID91463323
Molecular FormulaC35H57FO2Si
Molecular Weight556.92 g/mol
Exact Mass556.41
IUPAC Name(7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol
SMILESC=C1C(=CC=C2CCC[C@]3(C)C([C@@H](C)CC=CC(O)(CC)CC)=CCC23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C35H57FO2Si/c1-11-35(37,12-2)22-13-15-25(3)30-19-20-31-27(16-14-21-34(30,31)8)17-18-28-23-29(24-32(36)26(28)4)38-39(9,10)33(5,6)7/h13,17-19,22,25,29,31-32,37H,4,11-12,14-16,20-21,23-24H2,1-3,5-10H3/t25-,29+,31?,32-,34+/m0/s1
InChIKeyDKQSKBHVAQFTFP-HXCKYGJKSA-N
XLogP10.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.92
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-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 (7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol (CID 91463323) is (7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-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 (7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-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 (7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol is C=C1C(=CC=C2CCC[C@]3(C)C([C@@H](C)CC=CC(O)(CC)CC)=CCC23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F.
What is the InChIKey of (7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-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 DKQSKBHVAQFTFP-HXCKYGJKSA-N. The full InChI is InChI=1S/C35H57FO2Si/c1-11-35(37,12-2)22-13-15-25(3)30-19-20-31-27(16-14-21-34(30,31)8)17-18-28-23-29(24-32(36)26(28)4)38-39(9,10)33(5,6)7/h13,17-19,22,25,29,31-32,37H,4,11-12,14-16,20-21,23-24H2,1-3,5-10H3/t25-,29+,31?,32-,34+/m0/s1.
What are the key properties of (7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol?
(7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-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 556.92 g/mol, XLogP of 10.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-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 91463323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).