2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate

C26H40O5 — CID 70697136

IUPAC2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate
SMILESC=C(C)COC(=O)C(C)(C)[C@@H]1C=C[C@@]2(COCOC)[C@@H](OCC(=C)C)CC(C)=C[C@H]2C1
InChIInChI=1S/C26H40O5/c1-18(2)14-30-23-12-20(5)11-22-13-21(9-10-26(22,23)16-29-17-28-8)25(6,7)24(27)31-15-19(3)4/h9-11,21-23H,1,3,12-17H2,2,4-8H3/t21-,22+,23+,26+/m1/s1
InChIKeyXGIYERIUBJGHDA-KSZLKVKMSA-N
MW432.60 g/mol
LogP5.24
Rot. Bonds11

About 2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate

2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate (PubChem CID 70697136) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is 2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate
PubChem CID70697136
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate
SMILESC=C(C)COC(=O)C(C)(C)[C@@H]1C=C[C@@]2(COCOC)[C@@H](OCC(=C)C)CC(C)=C[C@H]2C1
InChIInChI=1S/C26H40O5/c1-18(2)14-30-23-12-20(5)11-22-13-21(9-10-26(22,23)16-29-17-28-8)25(6,7)24(27)31-15-19(3)4/h9-11,21-23H,1,3,12-17H2,2,4-8H3/t21-,22+,23+,26+/m1/s1
InChIKeyXGIYERIUBJGHDA-KSZLKVKMSA-N
XLogP5.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate?
The IUPAC name of 2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate (CID 70697136) is 2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate.
What is the SMILES notation for 2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate?
The canonical SMILES for 2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate is C=C(C)COC(=O)C(C)(C)[C@@H]1C=C[C@@]2(COCOC)[C@@H](OCC(=C)C)CC(C)=C[C@H]2C1.
What is the InChIKey of 2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate?
The InChIKey is XGIYERIUBJGHDA-KSZLKVKMSA-N. The full InChI is InChI=1S/C26H40O5/c1-18(2)14-30-23-12-20(5)11-22-13-21(9-10-26(22,23)16-29-17-28-8)25(6,7)24(27)31-15-19(3)4/h9-11,21-23H,1,3,12-17H2,2,4-8H3/t21-,22+,23+,26+/m1/s1.
What are the key properties of 2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate?
2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate has a molecular weight of 432.60 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-(2-methylprop-2-enoxy)-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate is sourced from PubChem (CID 70697136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).