[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate

C44H48F2O4 — CID 57020716

IUPAC[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
SMILESCC(C)C(C=C[C@H](O)C[C@H](O)CC(=O)OC1C2CC[C@@](C)(C1c1cccc3ccccc13)C2(C)C)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C44H48F2O4/c1-27(2)35(40(29-13-17-31(45)18-14-29)30-15-19-32(46)20-16-30)22-21-33(47)25-34(48)26-39(49)50-42-38-23-24-44(5,43(38,3)4)41(42)37-12-8-10-28-9-6-7-11-36(28)37/h6-22,27,33-34,38,41-42,47-48H,23-26H2,1-5H3/t33-,34-,38?,41?,42?,44-/m0/s1
InChIKeyHRLAGPQUFVEAGS-AKLWKSDASA-N
MW678.86 g/mol
LogP9.79
Rot. Bonds11

About [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate

[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate (PubChem CID 57020716) has the molecular formula C44H48F2O4 and a molecular weight of 678.86 g/mol. Its IUPAC name is [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate.

Molecular Properties

Compound Name[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
PubChem CID57020716
Molecular FormulaC44H48F2O4
Molecular Weight678.86 g/mol
Exact Mass678.35
IUPAC Name[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
SMILESCC(C)C(C=C[C@H](O)C[C@H](O)CC(=O)OC1C2CC[C@@](C)(C1c1cccc3ccccc13)C2(C)C)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C44H48F2O4/c1-27(2)35(40(29-13-17-31(45)18-14-29)30-15-19-32(46)20-16-30)22-21-33(47)25-34(48)26-39(49)50-42-38-23-24-44(5,43(38,3)4)41(42)37-12-8-10-28-9-6-7-11-36(28)37/h6-22,27,33-34,38,41-42,47-48H,23-26H2,1-5H3/t33-,34-,38?,41?,42?,44-/m0/s1
InChIKeyHRLAGPQUFVEAGS-AKLWKSDASA-N
XLogP9.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate
CID 56974249
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate
CID 10673356
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 10577670
(E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid
CID 88615212
(3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate
CID 91928898
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 11071961
methyl (E,3R,5S)-7-[(2S,3S)-3-(4-fluorophenyl)-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 125462933
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate
CID 135501156
(3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid
CID 15077087
propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 50900775
(E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid
CID 18954766
(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid
CID 6540658

Frequently Asked Questions

What is the IUPAC name of [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate?
The IUPAC name of [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate (CID 57020716) is [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate.
What is the SMILES notation for [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate?
The canonical SMILES for [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate is CC(C)C(C=C[C@H](O)C[C@H](O)CC(=O)OC1C2CC[C@@](C)(C1c1cccc3ccccc13)C2(C)C)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate?
The InChIKey is HRLAGPQUFVEAGS-AKLWKSDASA-N. The full InChI is InChI=1S/C44H48F2O4/c1-27(2)35(40(29-13-17-31(45)18-14-29)30-15-19-32(46)20-16-30)22-21-33(47)25-34(48)26-39(49)50-42-38-23-24-44(5,43(38,3)4)41(42)37-12-8-10-28-9-6-7-11-36(28)37/h6-22,27,33-34,38,41-42,47-48H,23-26H2,1-5H3/t33-,34-,38?,41?,42?,44-/m0/s1.
What are the key properties of [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate?
[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate has a molecular weight of 678.86 g/mol, XLogP of 9.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate is sourced from PubChem (CID 57020716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).