[(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate

C29H31FO5 — CID 90083983

IUPAC[(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
SMILESCc1ccc(Oc2cc(C)c(C3=C(OC(=O)C(C)(C)C)[C@H]4[C@@H](C3=O)[C@@H]3CC[C@H]4O3)c(C)c2)c(F)c1
InChIInChI=1S/C29H31FO5/c1-14-7-8-19(18(30)11-14)33-17-12-15(2)22(16(3)13-17)25-26(31)23-20-9-10-21(34-20)24(23)27(25)35-28(32)29(4,5)6/h7-8,11-13,20-21,23-24H,9-10H2,1-6H3/t20-,21+,23-,24+/m0/s1
InChIKeyQXXBQQRJGZVUJD-SGKWCMOWSA-N
MW478.56 g/mol
LogP6.22
Rot. Bonds4

About [(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate

[(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate (PubChem CID 90083983) has the molecular formula C29H31FO5 and a molecular weight of 478.56 g/mol. Its IUPAC name is [(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
PubChem CID90083983
Molecular FormulaC29H31FO5
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name[(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
SMILESCc1ccc(Oc2cc(C)c(C3=C(OC(=O)C(C)(C)C)[C@H]4[C@@H](C3=O)[C@@H]3CC[C@H]4O3)c(C)c2)c(F)c1
InChIInChI=1S/C29H31FO5/c1-14-7-8-19(18(30)11-14)33-17-12-15(2)22(16(3)13-17)25-26(31)23-20-9-10-21(34-20)24(23)27(25)35-28(32)29(4,5)6/h7-8,11-13,20-21,23-24H,9-10H2,1-6H3/t20-,21+,23-,24+/m0/s1
InChIKeyQXXBQQRJGZVUJD-SGKWCMOWSA-N
XLogP6.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1S,2S,6R,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
CID 58070823
[(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
CID 58070856
[(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate
CID 70866492
[(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
CID 163467605
[(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate
CID 143758863
(1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58070849
[(2R,6S)-8-ethyl-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] cyclopropanecarboxylate
CID 143758932
4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
CID 91435628
[4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate
CID 90924769
(3aS,4R,7S,7aR)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 51428254
(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123746523
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
CID 19810868

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate (CID 90083983) is [(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate is Cc1ccc(Oc2cc(C)c(C3=C(OC(=O)C(C)(C)C)[C@H]4[C@@H](C3=O)[C@@H]3CC[C@H]4O3)c(C)c2)c(F)c1.
What is the InChIKey of [(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
The InChIKey is QXXBQQRJGZVUJD-SGKWCMOWSA-N. The full InChI is InChI=1S/C29H31FO5/c1-14-7-8-19(18(30)11-14)33-17-12-15(2)22(16(3)13-17)25-26(31)23-20-9-10-21(34-20)24(23)27(25)35-28(32)29(4,5)6/h7-8,11-13,20-21,23-24H,9-10H2,1-6H3/t20-,21+,23-,24+/m0/s1.
What are the key properties of [(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
[(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate has a molecular weight of 478.56 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 90083983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).