methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate

C18H20O3 — CID 102176617

IUPACmethyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
SMILESCOC(=O)C1=C(c2ccc(OC)cc2)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C18H20O3/c1-20-13-7-5-10(6-8-13)14-15-11-3-4-12(9-11)16(15)17(14)18(19)21-2/h5-8,11-12,15-16H,3-4,9H2,1-2H3/t11-,12+,15-,16-/m0/s1
InChIKeyVRZXSMTXUMAJAG-VZAMPYOESA-N
MW284.36 g/mol
LogP3.30
Rot. Bonds3

About methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate

methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate (PubChem CID 102176617) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
PubChem CID102176617
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Namemethyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
SMILESCOC(=O)C1=C(c2ccc(OC)cc2)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C18H20O3/c1-20-13-7-5-10(6-8-13)14-15-11-3-4-12(9-11)16(15)17(14)18(19)21-2/h5-8,11-12,15-16H,3-4,9H2,1-2H3/t11-,12+,15-,16-/m0/s1
InChIKeyVRZXSMTXUMAJAG-VZAMPYOESA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate with MolForge

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Related Compounds

methyl 4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 73067038
tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate
CID 134941321
methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 102176632
methyl (1R,2S,5R,6S)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 10856315
(1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one
CID 71619391
1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone
CID 101136009
(1S,2R,4R,5S)-N-(4-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98237630
(4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 6593859
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide
CID 21456066
4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)benzamide
CID 56949897
4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2939053

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The IUPAC name of methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate (CID 102176617) is methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The canonical SMILES for methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate is COC(=O)C1=C(c2ccc(OC)cc2)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12.
What is the InChIKey of methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The InChIKey is VRZXSMTXUMAJAG-VZAMPYOESA-N. The full InChI is InChI=1S/C18H20O3/c1-20-13-7-5-10(6-8-13)14-15-11-3-4-12(9-11)16(15)17(14)18(19)21-2/h5-8,11-12,15-16H,3-4,9H2,1-2H3/t11-,12+,15-,16-/m0/s1.
What are the key properties of methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate is sourced from PubChem (CID 102176617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).