[(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate

C21H30O4 — CID 162895354

IUPAC[(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)/C(C)=C/C)[C@@H]2C1
InChIInChI=1S/C21H30O4/c1-6-14(2)19(22)25-13-17-8-7-10-21(4)11-9-16(12-18(17)21)15(3)20(23)24-5/h6,8,16,18H,3,7,9-13H2,1-2,4-5H3/b14-6+/t16-,18+,21-/m1/s1
InChIKeyXZOUGSIJROFAMB-DNWBUVRSSA-N
MW346.47 g/mol
LogP4.37
Rot. Bonds5

About [(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate

[(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate (PubChem CID 162895354) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate
PubChem CID162895354
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)/C(C)=C/C)[C@@H]2C1
InChIInChI=1S/C21H30O4/c1-6-14(2)19(22)25-13-17-8-7-10-21(4)11-9-16(12-18(17)21)15(3)20(23)24-5/h6,8,16,18H,3,7,9-13H2,1-2,4-5H3/b14-6+/t16-,18+,21-/m1/s1
InChIKeyXZOUGSIJROFAMB-DNWBUVRSSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?
The IUPAC name of [(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate (CID 162895354) is [(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?
The canonical SMILES for [(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)/C(C)=C/C)[C@@H]2C1.
What is the InChIKey of [(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?
The InChIKey is XZOUGSIJROFAMB-DNWBUVRSSA-N. The full InChI is InChI=1S/C21H30O4/c1-6-14(2)19(22)25-13-17-8-7-10-21(4)11-9-16(12-18(17)21)15(3)20(23)24-5/h6,8,16,18H,3,7,9-13H2,1-2,4-5H3/b14-6+/t16-,18+,21-/m1/s1.
What are the key properties of [(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?
[(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 346.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162895354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).